GENERAL INFO
Title:
pefurazoate_CONF608_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213441
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:
-1165.26127529
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26127529
Eh
Zero-point correction
0.395013
Eh
Thermal correction to Energy
0.419619
Eh
Thermal correction to Enthalpy
0.420563
Eh
Thermal correction to Gibbs Free Energy
0.337535
Eh
Sum of electronic and zero-point Energies
-1164.866262
Eh
Sum of electronic and thermal Energies
-1164.841657
Eh
Sum of electronic and thermal Enthalpies
-1164.840712
Eh
Sum of electronic and thermal Free Energies
-1164.923740
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3621
27.2200
37.9464
38.7018
46.7650
52.2325
68.7066
70.4553
75.0752
89.3096
95.5479
117.1908
117.9632
129.1686
149.4713
171.3926
188.4152
213.3620
227.6067
242.3329
253.5856
280.4653
293.0026
315.0132
338.7862
359.5028
394.9930
413.6303
431.6991
439.5387
511.7031
534.6727
555.0618
612.0398
619.5941
640.0609
647.5425
669.0732
670.3753
734.5388
742.9144
754.2441
758.5645
766.6606
777.5363
795.5535
834.3076
840.0434
853.5567
874.6115
881.4513
887.5665
889.2195
897.3834
907.0977
916.1451
926.2319
941.1542
953.3673
957.5581
967.9081
974.1021
1006.7855
1026.6397
1029.1983
1030.0178
1047.7587
1066.5324
1084.6803
1094.0479
1098.5996
1105.0943
1122.1927
1138.3839
1159.3926
1165.3652
1169.4208
1194.6364
1217.6096
1239.9917
1249.6505
1251.8517
1274.4430
1285.5414
1297.2323
1304.6720
1320.6848
1323.8302
1334.3618
1339.9523
1341.8713
1343.0981
1390.2778
1392.6559
1398.4170
1407.1145
1412.9247
1418.8763
1425.9276
1442.7349
1456.6373
1480.8720
1483.3848
1493.5669
1496.1226
1496.7021
1504.8823
1505.2661
1511.9188
1530.1653
1553.5230
1638.5875
1703.1044
1744.6017
1791.8181
2992.0341
3020.3359
3026.2065
3038.1393
3063.9079
3067.7031
3070.9837
3076.0414
3087.6560
3096.2406
3100.0127
3109.1495
3124.6536
3127.4323
3132.0533
3134.3372
3209.7722
3242.1244
3242.6235
3258.9999
3266.6804
3282.2049
3286.5831
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26127529
Eh
Energy
Value
Units
HF
-1165.2612753
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26127529
Eh
Energy
Value
Units
HF
-1165.2612753
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34191744
Eh
Energy
Value
Units
HF
-1165.3419174
Eh
Report data
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