GENERAL INFO
Title:
pefurazoate_CONF416_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213488
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:
-1165.25944982
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25944982
Eh
Zero-point correction
0.395036
Eh
Thermal correction to Energy
0.419453
Eh
Thermal correction to Enthalpy
0.420397
Eh
Thermal correction to Gibbs Free Energy
0.338525
Eh
Sum of electronic and zero-point Energies
-1164.864414
Eh
Sum of electronic and thermal Energies
-1164.839997
Eh
Sum of electronic and thermal Enthalpies
-1164.839053
Eh
Sum of electronic and thermal Free Energies
-1164.920925
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5784
35.5215
37.5403
48.4914
56.9808
61.0081
69.5522
73.1120
83.1951
85.0825
93.2990
106.5817
115.3785
128.9507
150.4873
189.4455
202.6488
216.9587
221.9027
245.6061
263.1657
266.5256
310.4465
330.5033
356.1678
376.8487
401.9771
436.9013
441.8864
456.7806
481.7397
527.2323
566.8671
580.9910
613.7983
641.2927
655.6959
656.8583
670.9301
712.3301
747.3915
750.9732
758.6944
763.7752
780.3186
794.5737
828.0275
829.6552
847.5889
860.0727
879.8148
881.8514
889.6211
898.0885
907.0694
918.2510
927.8134
931.7005
943.4824
958.1577
974.5006
976.0949
1026.3040
1031.3531
1039.6103
1045.8514
1049.7095
1059.4715
1076.6808
1086.4753
1093.2384
1108.8040
1127.0348
1144.6898
1163.9902
1175.8829
1182.2331
1212.0735
1230.1390
1242.5124
1244.0796
1249.3311
1273.8100
1275.7005
1291.3173
1295.6913
1311.8342
1320.3829
1325.0789
1325.8558
1344.5129
1358.4352
1378.1619
1387.0123
1394.0924
1399.3730
1406.4080
1413.9699
1422.3778
1431.8177
1454.4560
1470.1734
1479.7022
1493.0760
1499.4706
1501.3375
1503.6845
1505.5124
1516.5882
1524.3353
1544.5543
1624.5564
1701.4483
1762.1134
1787.3375
3013.6521
3025.2990
3030.5873
3048.6325
3059.8134
3068.3273
3077.6337
3078.6997
3085.5432
3090.8672
3098.5249
3109.2997
3117.0260
3125.7482
3134.2854
3140.8329
3203.4672
3239.5055
3240.6230
3251.0348
3260.2595
3272.2528
3275.3376
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25944982
Eh
Energy
Value
Units
HF
-1165.2594498
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25944982
Eh
Energy
Value
Units
HF
-1165.2594498
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34043577
Eh
Energy
Value
Units
HF
-1165.3404358
Eh
Report data
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