GENERAL INFO
Title:
pefurazoate_CONF2096_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213248
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28372520
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28372520
Eh
Zero-point correction
0.394026
Eh
Thermal correction to Energy
0.418587
Eh
Thermal correction to Enthalpy
0.419531
Eh
Thermal correction to Gibbs Free Energy
0.336032
Eh
Sum of electronic and zero-point Energies
-1164.889699
Eh
Sum of electronic and thermal Energies
-1164.865138
Eh
Sum of electronic and thermal Enthalpies
-1164.864194
Eh
Sum of electronic and thermal Free Energies
-1164.947694
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9403
27.5500
28.8693
42.3522
43.6020
64.2662
68.4130
72.5653
95.6830
96.8796
102.3673
108.2853
130.7275
146.1796
154.9929
176.8155
195.6761
201.2504
213.0216
256.9791
257.7506
269.2904
285.6177
326.3110
331.6326
365.2663
388.6661
429.4517
433.7463
448.7756
485.2868
520.9050
548.7389
607.8661
614.9821
645.0026
647.2184
655.1238
666.1904
713.8265
747.9810
748.9944
754.2604
762.2552
775.9435
793.3717
828.7449
845.0232
856.1268
873.2671
885.4836
885.9582
895.3903
897.7929
898.7652
910.0705
918.8176
943.3879
951.8024
959.7736
970.4822
980.3013
994.2694
1018.8223
1035.2716
1035.7483
1055.7053
1069.1883
1071.6138
1083.7673
1092.3024
1093.7875
1119.1397
1146.4630
1150.1734
1160.1444
1184.1282
1198.6055
1231.8497
1233.7628
1245.1521
1257.9631
1269.7934
1275.3782
1289.3704
1305.6196
1308.3688
1319.9197
1320.3178
1324.1275
1328.4377
1356.6890
1378.9906
1384.2426
1389.3573
1399.2643
1407.3257
1415.6976
1416.7837
1441.2234
1443.6827
1459.8187
1469.9633
1479.5743
1483.4093
1489.3530
1492.0423
1507.3115
1509.5427
1524.0372
1552.5954
1632.0732
1653.6086
1689.9460
1700.5733
3012.1967
3026.6162
3031.3833
3057.1101
3064.5098
3067.3118
3074.2267
3078.4517
3083.4292
3096.6895
3102.7259
3111.4692
3112.9154
3117.3602
3120.4622
3163.5683
3200.8796
3243.8757
3254.2649
3254.7955
3266.3942
3274.3082
3285.0745
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28372520
Eh
Energy
Value
Units
HF
-1165.2837252
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.28372520
Eh
Energy
Value
Units
HF
-1165.2837252
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.36276559
Eh
Energy
Value
Units
HF
-1165.3627656
Eh
Report data
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