GENERAL INFO
Title:
pefurazoate_CONF42_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213485
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:
-1165.26071562
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26071562
Eh
Zero-point correction
0.395210
Eh
Thermal correction to Energy
0.419451
Eh
Thermal correction to Enthalpy
0.420395
Eh
Thermal correction to Gibbs Free Energy
0.339505
Eh
Sum of electronic and zero-point Energies
-1164.865505
Eh
Sum of electronic and thermal Energies
-1164.841265
Eh
Sum of electronic and thermal Enthalpies
-1164.840321
Eh
Sum of electronic and thermal Free Energies
-1164.921211
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.4074
37.8491
38.5700
51.7104
53.6607
64.4101
69.7483
76.0645
78.1691
98.0218
105.4922
108.8290
127.8781
140.3751
159.0872
185.4725
202.0751
215.6675
225.9372
247.5533
259.3463
274.3649
321.2419
332.3431
367.6017
391.4607
416.1456
429.4774
444.3091
456.8012
471.5514
517.9719
563.2583
603.3001
611.2181
641.6728
646.0843
656.3357
669.9528
709.5661
737.1339
744.4755
755.2138
777.1024
793.3245
800.0755
825.7441
834.4938
840.4327
873.6719
877.4851
880.4752
890.4445
904.7125
905.9530
918.1789
919.4952
932.4322
939.7267
946.7102
967.6411
971.5944
1020.0765
1026.7711
1034.4942
1040.3381
1054.9569
1059.0404
1079.4691
1084.3037
1089.4884
1102.3031
1126.1892
1151.2086
1163.7955
1171.0243
1180.9683
1207.5928
1234.6444
1243.5960
1248.8393
1250.6879
1264.9567
1273.1560
1289.0225
1303.2739
1314.0767
1321.1955
1333.9190
1338.1891
1355.6461
1362.6086
1378.1853
1389.1936
1391.1015
1398.6527
1409.0491
1416.4768
1420.3895
1428.2442
1450.7500
1472.5747
1480.1797
1490.5101
1495.3977
1499.1477
1500.7640
1505.9365
1520.7780
1526.4174
1539.1731
1637.2478
1699.7556
1761.1082
1786.6859
3002.4232
3024.8236
3028.8150
3041.7999
3059.2318
3064.6210
3077.9623
3080.3921
3082.7632
3092.4058
3097.2411
3113.3891
3114.7781
3118.1080
3126.5635
3147.7202
3206.2086
3236.3669
3241.1816
3258.3751
3260.2812
3270.4439
3273.3886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26071562
Eh
Energy
Value
Units
HF
-1165.2607156
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26071562
Eh
Energy
Value
Units
HF
-1165.2607156
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34154680
Eh
Energy
Value
Units
HF
-1165.3415468
Eh
Report data
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