GENERAL INFO
Title:
pefurazoate_CONF2_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213548
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26309759
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26309759
Eh
Zero-point correction
0.395133
Eh
Thermal correction to Energy
0.419433
Eh
Thermal correction to Enthalpy
0.420378
Eh
Thermal correction to Gibbs Free Energy
0.338828
Eh
Sum of electronic and zero-point Energies
-1164.867965
Eh
Sum of electronic and thermal Energies
-1164.843664
Eh
Sum of electronic and thermal Enthalpies
-1164.842720
Eh
Sum of electronic and thermal Free Energies
-1164.924269
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7275
34.1281
41.2161
44.6242
52.4113
58.0207
69.3743
75.4129
83.4040
90.0640
110.5504
118.5370
127.4972
133.5928
162.1499
187.3159
198.1110
221.1527
230.5045
249.4936
272.8454
292.7900
315.3311
320.0070
360.4328
366.5052
380.2799
428.0943
442.3149
476.8726
483.7477
514.3317
560.1748
577.1989
614.0482
636.6957
640.8806
654.2094
667.1104
719.4606
744.9617
750.4508
757.9728
775.6821
796.9242
804.1858
821.6568
843.4775
844.3384
880.9988
883.3804
887.7849
897.7480
899.9389
907.5236
917.2398
921.7634
929.1111
938.9202
944.5208
968.7387
973.9014
1011.2413
1023.8546
1038.4987
1040.5619
1056.7034
1064.4885
1079.0953
1086.5304
1102.0749
1114.3402
1124.9618
1146.8387
1163.0454
1166.0430
1179.4851
1204.0920
1213.1528
1235.0675
1249.3474
1251.7412
1260.4593
1274.8269
1293.0877
1299.6031
1312.8709
1318.4883
1338.4102
1347.1129
1356.7676
1360.7248
1379.2960
1388.9147
1391.7566
1402.4005
1412.6888
1416.8187
1420.9288
1434.4155
1453.2660
1476.2200
1478.4561
1480.8230
1496.5392
1501.6025
1503.3587
1506.7089
1514.2164
1517.0168
1547.5037
1625.8027
1699.6477
1749.2859
1794.2934
3001.0120
3022.7117
3027.3075
3033.3063
3044.0730
3057.3146
3066.1385
3077.7975
3090.5165
3094.9784
3104.3227
3115.7650
3120.9847
3124.2663
3138.6504
3144.4542
3206.9012
3238.6693
3239.5569
3256.9832
3260.9816
3275.3608
3276.8221
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26309759
Eh
Energy
Value
Units
HF
-1165.2630976
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26309759
Eh
Energy
Value
Units
HF
-1165.2630976
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34381701
Eh
Energy
Value
Units
HF
-1165.343817
Eh
Report data
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