Nama : Astrid Alfira Noermawati

Kelas : KB 2020
NIM : 20030234024

TUGAS LITERASI DIGITAL

Komputasi Metode HF

1. Molekul CH3COOH

2. Molekul CH3OH
3. Molekul Transisi

4. Molekul CH3COOCH3
 5. Molekul H2O

INPUT FILE
1. Molekul CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END

$STATPT IHREP=20 $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA
 Cs

O 8.0 -0.28 1.25 0.00

O 8.0 -0.98 -0.88 0.00
C 6.0 1.40 -0.40 -0.00
C 6.0 -0.06 -0.08 -0.00
H 1.0 1.87 0.00 -0.90
H 1.0 1.53 -1.49 -0.00
H 1.0 -1.25 1.38 0.00
$END

2. Molekul CH3OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END

$STATPT IHREP=20 $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

O 8.0 0.69 -0.03 0.00

C 6.0 -0.73 -0.03 -0.00
H 1.0 -1.09 0.48 -0.90
H 1.0 -1.08 -1.06 -0.00
H 1.0 0.98 0.90 0.00
$END
3. Molekul Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END
$FORCE METHOD=SEMINUM NVIB=2 $END
$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END
$BASIS GBASIS=STO NGAUSS=3 $END
$SCF DIRSCF=.T. $END
$GUESS GUESS=HUCKEL $END
$DATA
C1
C 6.0 -0.19917 1.00571 0.02572
C 6.0 0.69336 2.21408 -0.03373
O 8.0 -1.42251 1.04868 0.06689
O 8.0 0.55361 -0.13401 -0.00221
C 6.0 -0.23844 -1.31390 -0.01709
O 8.0 0.61261 -2.44642 -0.03346
H 1.0 1.07038 2.33873 -1.05253
H 1.0 1.52316 2.11037 0.67123
H 1.0 0.11809 3.10106 0.24926
H 1.0 -0.85714 -1.34028 -0.92124
H 1.0 -0.86347 -1.36872 0.88155
H 1.0 0.03134 -3.22440 -0.02483
$END

4. Molekul CH3COOCH3
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END

$STATPT IHREP=20 $END
 $DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

O 8.0 -0.62 0.72 -0.00

O 8.0 0.41 -1.33 0.00
C 6.0 1.73 0.69 -0.00
C 6.0 0.46 -0.11 0.00
C 6.0 -1.88 0.04 -0.00
H 1.0 1.78 1.31 0.90
H 1.0 2.59 0.01 0.00
H 1.0 -1.98 -0.57 -0.90
H 1.0 -2.67 0.79 -0.00
$END

5. Molekul H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END

$STATPT IHREP=20 $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END
$DATA

Cnv 2

O 8.0 0.00 0.00 0.07

H 1.0 0.76 -0.00 -0.53
$END

OUTPUT FILE (ENERGI STABIL)

1. Molekul CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.071788 HARTREE/MOLECULE 15755.609116 CM**-1/MOLECULE
45.047592 KCAL/MOL 188.479126 KJ/MOL

2. Molekul CH3OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.060386 HARTREE/MOLECULE 13253.261719 CM**-1/MOLECULE
37.893015 KCAL/MOL 158.544374 KJ/MOL

3. Molekul Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.109660 HARTREE/MOLECULE 24067.526116 CM**-1/MOLECULE
68.812579 KCAL/MOL 287.911832 KJ/MOL

4. Molekul CH3COOCH3
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.105327 HARTREE/MOLECULE 23116.586839 CM**-1/MOLECULE
66.093705 KCAL/MOL 276.536061 KJ/MOL

5. Molekul H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.024379 HARTREE/MOLECULE 5350.644324 CM**-1/MOLECULE
15.298275 KCAL/MOL 64.007983 KJ/MOL

KOMPUTASI ENERGI
1. CH3COOH = 188,479126 kJ/mol → (E1)
2. CH3OH = 135.027064 kJ/mol → (E2)
3. Transisi = 287,911832 kJ/mol → (E3)
4. CH3COOCH3 = 276,536061 kJ/mol → (E4)
5. H2O = 64,007983 kJ/mol → (E5)
 350

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0
0.5 1 1.5 2 2.5 3 3.5 4 4.5 5 5.5

PERHITUNGAN ENERGI
E1+ E 2 188,479126+158,544374 347,0235
E1,2 = = = = 173,51175 kJ/mol
2 2 2
E3 = E3 = 287,911832 kJ/mol
E 4+ E 5 276,536061+ 64,007983 340,554044
E4,5 = = = = 170,272022 kJ/mol
2 2 2

DATA
a) Energi Reaksi : 173,51175 kJ/mol
b) Energi Transisi : 287,911832 kJ/mol
c) Energi Produk : 170,272022 kJ/mol

GRAFIK

Dari grafik diatas,dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 287,911832 ̶ 173,51175 = 114,400082 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 170,272022 ̶ 173,51175 = ̶ 3,239728 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 287,911832 ̶ 170,272022 = 117,63981 kJ/mol

KESIMPULAN
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang
berlangsung bersifat eksoterm karena data entalpi bernilai negative yang
menyebabkan adanya energi bebas dan entalpi berkurang