GENERAL INFO
Title:
E077
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200389
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C8H16O2
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:
-464.571349255
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-464.571349255
Eh
Zero-point correction
0.231239
Eh
Thermal correction to Energy
0.243061
Eh
Thermal correction to Enthalpy
0.244005
Eh
Thermal correction to Gibbs Free Energy
0.192474
Eh
Sum of electronic and zero-point Energies
-464.340110
Eh
Sum of electronic and thermal Energies
-464.328288
Eh
Sum of electronic and thermal Enthalpies
-464.327344
Eh
Sum of electronic and thermal Free Energies
-464.378876
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.5508
43.6473
66.9539
67.0837
107.3519
121.6560
161.7088
168.0787
238.0545
254.7775
273.8628
299.9875
386.8399
411.8982
506.4535
575.7975
722.2024
731.0711
752.9610
806.0460
842.7700
889.5292
913.2307
961.4657
982.4840
1049.0463
1067.4918
1090.9728
1097.1653
1114.7606
1141.6577
1149.2365
1163.2328
1199.1247
1211.7402
1263.1313
1276.5319
1287.6449
1313.1321
1317.7341
1331.6491
1363.0348
1385.1214
1395.6795
1403.9774
1418.4696
1432.4810
1434.8763
1437.6839
1442.8642
1447.5504
1448.4464
1458.0854
1467.9084
1483.2584
1841.2829
3004.8169
3018.5970
3028.7404
3033.0050
3044.2070
3046.2595
3050.6013
3056.8584
3077.7125
3089.4320
3104.9152
3109.7152
3132.7298
3144.5619
3165.7265
3173.4391
Report data
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