GENERAL INFO
Title:
pefurazoate_CONF36_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213501
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:
-1165.26186694
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26186694
Eh
Zero-point correction
0.395169
Eh
Thermal correction to Energy
0.419537
Eh
Thermal correction to Enthalpy
0.420481
Eh
Thermal correction to Gibbs Free Energy
0.338719
Eh
Sum of electronic and zero-point Energies
-1164.866698
Eh
Sum of electronic and thermal Energies
-1164.842330
Eh
Sum of electronic and thermal Enthalpies
-1164.841385
Eh
Sum of electronic and thermal Free Energies
-1164.923148
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3717
30.8389
42.7705
47.1805
57.7485
61.8727
67.6575
77.1990
80.3772
86.5432
95.8103
113.4587
116.5504
134.7883
159.2088
164.5445
212.4466
214.9551
222.4895
241.8082
264.0302
272.1724
287.7724
336.9048
353.3549
401.6338
409.9359
439.5352
444.1166
466.4407
488.7413
525.7461
570.6909
586.4570
613.6792
637.1991
642.3537
654.8465
670.2392
712.6429
743.5596
750.7155
756.7213
772.0086
783.8851
793.8726
826.4399
837.0433
851.0083
865.1282
880.5124
884.4490
890.5895
891.6920
906.7391
916.5069
925.3347
940.2433
956.1540
966.5703
968.4051
973.3855
1012.5093
1024.6586
1032.5623
1034.8835
1053.0635
1064.5989
1087.4050
1091.1800
1103.4284
1104.6086
1126.1502
1144.7886
1159.5209
1164.2520
1169.4278
1206.4356
1233.2497
1235.6207
1244.1216
1248.8556
1274.0696
1283.2944
1290.2964
1294.7137
1312.5934
1320.4073
1328.0097
1332.5672
1339.5007
1359.5732
1381.5062
1389.1998
1392.8863
1403.0001
1408.9970
1411.8553
1421.4353
1432.3063
1462.3808
1470.2817
1484.7779
1493.4315
1497.6621
1500.9392
1501.6059
1507.5674
1519.9878
1524.0394
1548.8185
1634.8224
1700.3435
1750.8660
1786.3852
2986.5570
3021.7374
3024.5420
3058.5424
3064.1896
3076.5537
3078.0526
3082.9071
3089.0144
3092.2824
3097.3615
3108.1172
3109.6669
3121.2174
3127.4070
3147.4552
3206.4192
3239.5816
3239.6009
3258.0220
3262.2398
3274.6754
3282.5548
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26186694
Eh
Energy
Value
Units
HF
-1165.2618669
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26186694
Eh
Energy
Value
Units
HF
-1165.2618669
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34256299
Eh
Energy
Value
Units
HF
-1165.342563
Eh
Report data
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