GENERAL INFO
Title:
E018
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200448
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C9H10O2
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:
-499.034404262
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-499.034404262
Eh
Zero-point correction
0.171619
Eh
Thermal correction to Energy
0.181706
Eh
Thermal correction to Enthalpy
0.182650
Eh
Thermal correction to Gibbs Free Energy
0.134987
Eh
Sum of electronic and zero-point Energies
-498.862785
Eh
Sum of electronic and thermal Energies
-498.852698
Eh
Sum of electronic and thermal Enthalpies
-498.851754
Eh
Sum of electronic and thermal Free Energies
-498.899417
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.3509
78.8840
100.2446
111.8314
190.9578
268.3417
278.3071
334.9840
397.7079
413.8857
454.9141
504.7870
625.4444
689.5037
709.9321
716.7766
803.5786
827.9516
863.8275
875.8531
903.9104
958.4687
1003.5852
1016.4522
1022.1905
1048.6867
1061.0701
1093.0540
1134.9912
1155.8587
1161.3810
1161.6034
1171.4133
1290.8605
1302.4378
1318.2884
1371.0693
1416.8116
1419.1170
1434.7567
1447.7563
1477.2265
1480.5780
1524.9668
1650.0537
1672.4110
1820.1283
3047.8599
3051.4895
3112.7665
3166.5725
3175.7680
3177.4577
3186.9163
3195.0956
3202.4920
3210.3704
Report data
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