GENERAL INFO
Title:
pefurazoate_CONF16_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213264
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H23N3O4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - 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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28496735
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28496735
Eh
Zero-point correction
0.394301
Eh
Thermal correction to Energy
0.418774
Eh
Thermal correction to Enthalpy
0.419718
Eh
Thermal correction to Gibbs Free Energy
0.337734
Eh
Sum of electronic and zero-point Energies
-1164.890666
Eh
Sum of electronic and thermal Energies
-1164.866193
Eh
Sum of electronic and thermal Enthalpies
-1164.865249
Eh
Sum of electronic and thermal Free Energies
-1164.947234
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.0468
29.6018
39.5121
47.0376
50.7173
58.6289
67.2503
78.5412
87.4453
95.2281
106.1796
119.8301
127.7159
143.1102
165.7790
167.5566
182.7704
215.7464
221.8410
245.2392
256.5418
264.2819
288.4972
302.3651
341.9573
366.1110
378.5230
436.4453
440.3484
477.7914
487.5148
513.7392
561.1193
601.8737
609.0590
634.5244
648.1894
650.5738
666.3426
718.0958
744.5800
755.0082
765.5225
770.7340
774.5084
801.0725
833.8210
840.1893
856.0300
884.2258
889.8599
891.8105
893.7633
897.9647
900.2088
919.6991
922.0143
933.9139
949.7023
962.1941
962.9340
973.4108
995.9913
1014.5168
1035.1926
1038.8027
1058.8122
1072.6940
1073.8704
1093.7091
1097.3343
1110.1618
1123.7952
1145.9555
1150.7870
1153.4623
1158.3775
1197.0427
1217.8647
1231.5772
1231.6464
1245.1919
1272.0995
1287.0173
1294.3382
1300.9974
1303.3696
1320.7488
1321.5314
1328.7799
1346.1849
1358.7457
1379.6589
1387.3419
1391.1491
1399.7101
1409.6839
1414.8816
1417.8659
1441.5822
1443.7584
1460.4567
1468.8084
1479.1882
1483.7797
1486.8396
1492.0110
1492.7404
1508.6511
1516.2231
1555.4865
1623.7163
1660.5275
1691.0188
1715.0877
3003.4335
3028.9407
3030.2069
3051.9338
3056.3742
3066.5082
3080.8819
3082.6360
3096.9157
3105.5555
3107.6830
3112.0420
3119.8991
3125.6506
3127.3093
3151.9005
3207.5091
3241.2492
3253.6034
3254.6782
3273.8820
3275.8127
3284.9773
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28496735
Eh
Energy
Value
Units
HF
-1165.2849673
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28496735
Eh
Energy
Value
Units
HF
-1165.2849673
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.36407964
Eh
Energy
Value
Units
HF
-1165.3640796
Eh
Report data
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