GENERAL INFO
Title:
pefurazoate_CONF376_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213497
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:
-1165.25976835
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25976835
Eh
Zero-point correction
0.394901
Eh
Thermal correction to Energy
0.419263
Eh
Thermal correction to Enthalpy
0.420207
Eh
Thermal correction to Gibbs Free Energy
0.338197
Eh
Sum of electronic and zero-point Energies
-1164.864867
Eh
Sum of electronic and thermal Energies
-1164.840506
Eh
Sum of electronic and thermal Enthalpies
-1164.839562
Eh
Sum of electronic and thermal Free Energies
-1164.921571
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.7598
18.8222
42.0729
56.6212
57.9208
63.9823
67.7501
76.9146
81.9293
93.5623
112.2634
116.3242
129.5091
133.8320
153.1057
181.5696
201.0071
216.5881
230.8193
261.7363
284.1752
302.8302
310.9620
320.8128
345.5776
358.0186
371.6234
393.3981
427.0503
444.9529
478.1003
515.5003
553.8041
594.0520
612.2494
633.5291
641.0573
664.9093
669.7106
713.5028
745.1276
753.1214
755.7446
773.8031
799.7059
809.7703
827.9908
843.5435
854.2291
874.8140
884.1928
887.6421
889.7325
899.6825
906.3382
916.7415
925.2794
929.4404
940.8025
953.4768
970.4878
984.4644
1010.9903
1030.6521
1032.3186
1036.8828
1047.5669
1061.9066
1079.8860
1092.8074
1104.9490
1124.7076
1128.7056
1138.4322
1167.6681
1177.8785
1191.7115
1211.5731
1213.8374
1230.0696
1249.3616
1251.5484
1261.9647
1275.1312
1285.2307
1294.5686
1306.5000
1311.2576
1330.1824
1336.3672
1344.9850
1359.6310
1376.2298
1390.1633
1393.3518
1402.5792
1411.3366
1414.8003
1417.9861
1436.5916
1455.8022
1479.0927
1480.6820
1491.6981
1495.1641
1500.5642
1504.3776
1509.6159
1515.1433
1529.1962
1549.0330
1637.6625
1700.2724
1751.1671
1790.6295
3000.7782
3022.6345
3023.6995
3044.0965
3053.6794
3057.0532
3061.8995
3063.3094
3080.8711
3083.0665
3106.3734
3111.4667
3113.0665
3117.4491
3117.9189
3124.4745
3209.7209
3238.8915
3241.5490
3252.0825
3259.3634
3274.6605
3287.1655
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25976835
Eh
Energy
Value
Units
HF
-1165.2597684
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25976835
Eh
Energy
Value
Units
HF
-1165.2597684
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34068546
Eh
Energy
Value
Units
HF
-1165.3406855
Eh
Report data
This HTML file