GENERAL INFO
Title:
pefurazoate_CONF172_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213258
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:
-1165.28383711
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28383711
Eh
Zero-point correction
0.394257
Eh
Thermal correction to Energy
0.418819
Eh
Thermal correction to Enthalpy
0.419763
Eh
Thermal correction to Gibbs Free Energy
0.337027
Eh
Sum of electronic and zero-point Energies
-1164.889581
Eh
Sum of electronic and thermal Energies
-1164.865018
Eh
Sum of electronic and thermal Enthalpies
-1164.864074
Eh
Sum of electronic and thermal Free Energies
-1164.946810
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0461
27.5539
34.1957
39.1168
43.9763
65.6640
69.2802
72.9504
78.3774
91.6185
101.7556
108.9791
131.4836
134.3944
162.3322
170.9665
198.6772
210.4204
220.9671
232.2755
251.1384
259.2956
297.7598
322.1797
347.5261
360.4089
389.8675
414.9137
441.5747
460.8926
480.6027
531.4109
569.5463
593.9854
609.2491
638.2916
652.4873
663.6953
685.7315
718.8515
740.8131
754.2283
760.8585
772.5861
781.7155
799.0703
830.5572
843.3573
846.5474
873.0931
881.5769
887.5580
892.4687
898.7856
900.9381
918.9889
920.4071
932.9441
937.1940
944.2004
961.0139
993.7160
1013.1883
1017.6724
1034.2915
1037.1321
1059.5939
1070.7995
1074.6687
1088.4975
1091.5120
1104.4329
1119.6211
1146.9606
1150.5982
1153.6007
1158.9886
1197.2448
1218.1575
1229.8304
1235.5639
1246.5678
1273.8663
1280.0225
1291.8536
1303.1997
1313.5790
1318.3022
1327.1859
1333.9909
1350.2372
1355.2299
1357.4712
1378.1715
1388.0935
1396.9815
1408.8627
1416.4496
1434.3352
1436.9731
1444.5909
1465.0408
1472.3637
1480.5942
1483.9916
1486.9487
1500.0252
1505.6059
1512.9812
1516.1382
1552.3428
1624.4001
1662.3869
1690.5747
1712.8061
3010.2611
3028.3177
3034.5561
3058.0048
3063.7187
3065.6976
3077.2993
3080.7345
3095.9154
3099.9578
3111.7960
3113.6337
3115.6331
3126.2300
3134.8934
3158.4773
3200.0670
3244.8101
3253.4453
3258.1887
3270.7718
3273.3676
3281.2752
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28383711
Eh
Energy
Value
Units
HF
-1165.2838371
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28383711
Eh
Energy
Value
Units
HF
-1165.2838371
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.36282294
Eh
Energy
Value
Units
HF
-1165.3628229
Eh
Report data
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