GENERAL INFO
Title:
E020
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200446
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C14H12O2
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:
-690.615114904
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-690.615114904
Eh
Zero-point correction
0.224552
Eh
Thermal correction to Energy
0.237711
Eh
Thermal correction to Enthalpy
0.238655
Eh
Thermal correction to Gibbs Free Energy
0.181928
Eh
Sum of electronic and zero-point Energies
-690.390563
Eh
Sum of electronic and thermal Energies
-690.377404
Eh
Sum of electronic and thermal Enthalpies
-690.376460
Eh
Sum of electronic and thermal Free Energies
-690.433186
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.8010
28.2924
50.1777
62.0365
112.1613
161.3534
205.9534
233.5506
243.7469
311.6556
408.8012
413.7416
414.8263
453.8554
470.3928
533.0732
593.7908
624.8649
627.9112
690.9683
710.3164
716.8253
718.4284
747.4917
818.1679
826.3409
860.5698
865.4273
911.9910
918.2014
960.8452
994.2853
1003.5493
1005.1814
1014.4555
1015.7136
1017.1320
1024.3757
1027.9626
1048.3140
1056.2613
1090.1180
1103.6758
1153.7900
1154.1516
1156.1209
1167.9054
1180.4428
1238.7671
1251.5568
1300.6796
1316.6010
1326.9149
1391.6432
1416.4093
1418.5901
1455.0615
1477.9529
1481.4919
1523.8689
1534.6283
1649.9097
1652.6113
1672.0010
1679.8806
1824.2415
3034.7112
3102.2459
3167.6992
3175.1407
3177.8743
3183.6936
3187.2485
3192.0654
3194.5484
3198.6224
3202.0072
3207.4429
Report data
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