GENERAL INFO
Title:
pefurazoate_CONF218_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213538
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:
-1165.26279725
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26279725
Eh
Zero-point correction
0.395051
Eh
Thermal correction to Energy
0.419538
Eh
Thermal correction to Enthalpy
0.420482
Eh
Thermal correction to Gibbs Free Energy
0.338028
Eh
Sum of electronic and zero-point Energies
-1164.867746
Eh
Sum of electronic and thermal Energies
-1164.843259
Eh
Sum of electronic and thermal Enthalpies
-1164.842315
Eh
Sum of electronic and thermal Free Energies
-1164.924769
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0149
25.6852
42.1140
45.7301
48.7775
56.3186
61.6808
75.3254
80.1142
91.9756
96.9407
111.6848
121.1925
137.5056
164.2840
175.0971
200.1463
220.5394
233.3353
247.0089
258.0316
263.2119
300.1510
329.3997
336.0771
363.5164
384.5406
416.9378
439.3118
451.0958
489.8857
523.4511
554.6766
594.7770
615.2187
643.4550
644.5053
657.5638
674.5091
721.8458
740.5053
752.3744
757.4104
770.7120
783.1535
792.9131
829.1333
842.9662
865.6057
873.0587
883.4238
890.3171
896.2765
906.7822
909.5350
918.8486
925.0616
936.7703
945.7051
968.4582
978.6969
985.9877
1005.1364
1024.9661
1034.3550
1039.4813
1053.3679
1072.1632
1086.0209
1094.9786
1096.0387
1102.8284
1123.7469
1138.9176
1153.3125
1164.9577
1168.5220
1209.7768
1230.9705
1239.4038
1242.7409
1256.0388
1256.6527
1278.0922
1295.7982
1302.9780
1312.9961
1314.4197
1331.8553
1336.3664
1351.5184
1355.5501
1381.2523
1385.5960
1392.1947
1401.7905
1414.7613
1424.3032
1427.3534
1444.2809
1464.2893
1476.3694
1481.3055
1494.5264
1496.7055
1503.1787
1503.4548
1507.0884
1510.9361
1521.8573
1551.1466
1629.7247
1700.8068
1738.4930
1792.4465
3008.4128
3020.8790
3024.7283
3052.8455
3055.7968
3070.8941
3074.8306
3081.5074
3085.0182
3090.4632
3099.0513
3102.6022
3103.9529
3107.8045
3124.2889
3138.0990
3207.1374
3240.6273
3243.4504
3257.8105
3271.1155
3272.8197
3285.1701
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26279725
Eh
Energy
Value
Units
HF
-1165.2627973
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26279725
Eh
Energy
Value
Units
HF
-1165.2627973
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34341080
Eh
Energy
Value
Units
HF
-1165.3434108
Eh
Report data
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