GENERAL INFO
Title:
E009
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200457
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C6H13NO2
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:
-441.289312315
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-441.289312315
Eh
Zero-point correction
0.190922
Eh
Thermal correction to Energy
0.202148
Eh
Thermal correction to Enthalpy
0.203092
Eh
Thermal correction to Gibbs Free Energy
0.152564
Eh
Sum of electronic and zero-point Energies
-441.098390
Eh
Sum of electronic and thermal Energies
-441.087165
Eh
Sum of electronic and thermal Enthalpies
-441.086220
Eh
Sum of electronic and thermal Free Energies
-441.136748
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.0033
47.8363
52.3798
106.5631
112.9622
188.4130
234.0138
249.2287
275.1900
287.0105
358.0004
424.1522
456.9432
513.7885
606.9736
670.6153
809.9520
875.4188
953.0253
993.6891
1040.8471
1065.6575
1073.6417
1078.8894
1098.9164
1110.3081
1127.8710
1175.3043
1228.4967
1263.1399
1279.3866
1307.4611
1315.7801
1346.6277
1382.0902
1414.8485
1415.6866
1419.6758
1428.0070
1433.0680
1440.5870
1449.3800
1454.8200
1467.8684
1470.1717
1483.1925
1852.8273
2907.1938
2922.5835
2932.0192
3044.4554
3064.6416
3078.9426
3080.7361
3091.4538
3118.2927
3145.2063
3153.4747
3175.4143
3214.0154
Report data
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