GENERAL INFO
Title:
pefurazoate_CONF301_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213510
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:
-1165.25996747
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25996747
Eh
Zero-point correction
0.394921
Eh
Thermal correction to Energy
0.419427
Eh
Thermal correction to Enthalpy
0.420371
Eh
Thermal correction to Gibbs Free Energy
0.336729
Eh
Sum of electronic and zero-point Energies
-1164.865047
Eh
Sum of electronic and thermal Energies
-1164.840541
Eh
Sum of electronic and thermal Enthalpies
-1164.839597
Eh
Sum of electronic and thermal Free Energies
-1164.923238
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2523
22.9167
29.9538
34.5694
40.7145
57.9554
62.1516
73.9212
75.1921
85.9647
107.5055
111.4638
126.7006
132.3552
154.2694
173.6920
198.5502
213.9238
236.6954
242.3493
257.4009
302.9152
315.7095
329.4660
342.8488
362.7583
391.1982
401.1056
445.8837
466.5633
505.9562
529.5322
562.8237
613.3330
619.6584
640.5713
651.5704
660.5719
671.6428
718.2570
745.5020
758.3991
767.5129
775.3154
780.1505
786.4942
811.7851
837.0138
848.0244
850.1310
871.7200
881.7448
899.6933
903.6192
906.5479
912.2517
918.1049
929.8648
957.8603
958.4514
964.2492
969.1049
1010.5911
1032.1435
1033.4819
1040.2218
1051.7897
1073.1670
1082.2292
1088.1250
1100.7128
1108.1831
1127.7193
1147.3550
1148.8116
1165.5671
1183.4988
1211.8458
1234.1415
1237.5313
1246.4033
1253.6946
1268.9563
1275.1357
1289.9707
1298.2343
1311.2756
1320.2644
1324.0477
1327.7960
1338.9388
1360.9118
1379.7664
1383.4161
1386.1516
1390.8295
1412.7986
1418.7951
1426.2567
1443.3266
1454.2442
1482.8228
1491.3943
1492.0511
1493.4303
1497.7743
1501.0152
1505.1735
1510.9616
1525.3398
1542.5250
1632.2615
1699.7371
1747.3555
1786.2523
3014.0460
3024.2555
3033.8715
3045.6025
3062.6059
3063.8448
3069.0494
3081.8858
3088.0089
3095.6533
3099.0225
3106.4011
3112.2931
3125.4899
3126.0675
3145.5507
3208.9260
3237.3346
3240.5142
3250.3115
3256.9221
3273.7532
3274.9089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25996747
Eh
Energy
Value
Units
HF
-1165.2599675
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25996747
Eh
Energy
Value
Units
HF
-1165.2599675
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34071304
Eh
Energy
Value
Units
HF
-1165.340713
Eh
Report data
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