GENERAL INFO
Title:
E089
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200377
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C12H14O3
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:
-690.812755714
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-690.812755714
Eh
Zero-point correction
0.240601
Eh
Thermal correction to Energy
0.253960
Eh
Thermal correction to Enthalpy
0.254904
Eh
Thermal correction to Gibbs Free Energy
0.199275
Eh
Sum of electronic and zero-point Energies
-690.572155
Eh
Sum of electronic and thermal Energies
-690.558796
Eh
Sum of electronic and thermal Enthalpies
-690.557852
Eh
Sum of electronic and thermal Free Energies
-690.613481
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.3616
52.8963
67.8761
105.2498
136.6958
158.1968
210.2348
221.6338
261.5232
265.4947
281.0053
339.6802
363.0669
429.2178
470.9238
515.7297
522.9882
551.5148
616.6513
649.7227
677.4277
709.6885
729.6075
768.8267
790.8413
812.6780
832.3764
857.7678
888.9390
920.0592
951.2794
972.8201
979.8337
1023.7180
1028.8426
1050.7149
1065.4501
1109.1243
1129.2108
1134.3887
1165.5058
1171.8941
1188.8674
1197.9185
1200.0006
1218.1012
1225.8906
1243.0815
1279.7687
1299.5050
1317.0686
1335.4373
1352.8537
1386.8279
1401.6558
1416.2891
1422.3961
1442.9388
1445.2628
1454.9857
1459.8866
1471.4881
1476.3297
1561.1066
1642.7380
1691.7125
1891.0174
3006.8642
3016.3954
3023.2691
3050.4570
3057.2956
3077.6618
3110.0395
3143.9069
3149.0029
3161.8214
3176.0729
3192.3565
3194.6048
3212.9798
Report data
This HTML file