GENERAL INFO
Title:
E093
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200373
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C11H12O2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-576.383209905
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-576.383209905
Eh
Zero-point correction
0.208640
Eh
Thermal correction to Energy
0.219291
Eh
Thermal correction to Enthalpy
0.220235
Eh
Thermal correction to Gibbs Free Energy
0.171272
Eh
Sum of electronic and zero-point Energies
-576.174569
Eh
Sum of electronic and thermal Energies
-576.163919
Eh
Sum of electronic and thermal Enthalpies
-576.162975
Eh
Sum of electronic and thermal Free Energies
-576.211938
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.7654
62.1753
101.8024
144.3896
184.8355
266.8932
297.4097
335.5946
409.9800
415.6543
470.2754
499.2158
530.1673
568.1778
629.5257
650.5915
682.8551
716.2776
746.3819
810.1601
853.9187
857.8899
907.9636
925.2724
939.8475
983.3026
989.4510
999.5087
1011.5585
1016.6295
1057.5307
1078.5976
1091.8963
1108.2575
1144.2582
1154.6735
1179.7003
1186.9616
1201.7183
1227.3558
1250.8906
1292.3510
1304.8057
1319.6812
1334.2232
1374.9993
1401.8591
1411.1859
1425.8544
1434.2502
1453.2855
1474.5811
1480.1198
1530.8479
1651.0164
1675.6892
1848.8668
3005.1580
3042.4609
3043.6085
3047.5417
3116.8700
3125.3643
3133.1316
3170.5856
3177.9393
3186.7553
3192.7228
3198.5224
Report data
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