GENERAL INFO
Title:
E103
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200363
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C9H18O2
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:
-503.850673919
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-503.850673919
Eh
Zero-point correction
0.260538
Eh
Thermal correction to Energy
0.274172
Eh
Thermal correction to Enthalpy
0.275116
Eh
Thermal correction to Gibbs Free Energy
0.218558
Eh
Sum of electronic and zero-point Energies
-503.590136
Eh
Sum of electronic and thermal Energies
-503.576502
Eh
Sum of electronic and thermal Enthalpies
-503.575558
Eh
Sum of electronic and thermal Free Energies
-503.632116
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.9564
45.6972
58.6670
76.5154
86.1358
100.2594
140.0959
158.8252
212.8794
251.4688
259.4261
313.4917
329.8710
369.6850
403.0462
473.9541
541.6806
609.8074
678.1113
722.9378
741.6769
797.0401
831.7636
888.4858
902.9461
924.4405
942.8658
997.0893
1021.2031
1039.4735
1040.3645
1071.9793
1078.3706
1097.1785
1124.1693
1149.8721
1161.3325
1220.1618
1233.1991
1261.3142
1277.0229
1281.4250
1308.0214
1323.9594
1328.9008
1336.2501
1363.1245
1376.4431
1383.8705
1393.6115
1413.8527
1419.1818
1422.6230
1428.0648
1435.0103
1436.3423
1443.4106
1447.4606
1449.8824
1457.0237
1462.3796
1470.6440
1843.0712
3003.2236
3015.0331
3018.0497
3027.8458
3029.5606
3044.7767
3056.1715
3060.0164
3065.1252
3072.6904
3080.4491
3091.1653
3106.7449
3132.5199
3137.0876
3142.9216
3176.4828
3214.1358
Report data
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