GENERAL INFO
Title:
pefurazoate_CONF48_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213468
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:
-1165.26093526
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26093526
Eh
Zero-point correction
0.395313
Eh
Thermal correction to Energy
0.419589
Eh
Thermal correction to Enthalpy
0.420533
Eh
Thermal correction to Gibbs Free Energy
0.339480
Eh
Sum of electronic and zero-point Energies
-1164.865623
Eh
Sum of electronic and thermal Energies
-1164.841347
Eh
Sum of electronic and thermal Enthalpies
-1164.840403
Eh
Sum of electronic and thermal Free Energies
-1164.921455
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0197
35.3974
42.4245
50.5042
58.2326
65.2781
73.2601
77.7047
80.2578
93.3697
109.4182
115.0540
122.2582
130.5438
155.1322
177.3950
198.3791
219.2884
244.8881
249.9363
262.1173
297.5881
326.7898
333.9035
344.3346
352.9087
378.3973
412.4902
422.8612
444.6339
495.1667
523.6371
565.7467
600.8749
612.0658
635.4374
652.7103
663.9712
669.4100
716.6142
752.0546
760.7655
772.0196
786.2492
789.5167
793.0449
835.5641
840.8197
853.4231
857.3653
877.0494
891.0657
891.7518
907.0081
907.8698
916.9538
918.6376
936.8489
945.2207
957.4422
964.6832
971.1190
1006.6008
1027.8287
1033.6525
1035.7521
1052.0937
1071.8680
1090.1641
1099.0465
1104.9958
1107.9711
1128.0476
1139.3610
1143.6229
1168.4872
1182.5785
1201.1392
1218.0432
1232.0344
1244.8709
1251.7860
1267.5306
1278.5976
1292.8546
1303.9328
1308.0313
1319.8405
1326.0865
1332.1291
1351.9771
1356.5812
1377.6610
1384.9560
1392.7320
1401.9607
1420.0520
1424.9148
1426.0539
1433.8056
1456.9454
1485.1500
1488.6358
1493.4770
1496.3439
1505.5051
1506.6021
1509.4402
1516.7271
1520.0729
1552.7641
1627.5401
1701.6384
1741.6378
1788.2288
3015.2036
3023.0228
3023.7426
3051.7054
3063.2142
3064.2968
3071.2439
3077.1441
3083.8542
3084.6538
3098.4100
3108.1423
3113.2259
3127.6809
3129.9165
3130.1803
3211.3407
3236.4811
3238.8823
3250.1031
3258.8340
3278.4926
3289.1558
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26093526
Eh
Energy
Value
Units
HF
-1165.2609353
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26093526
Eh
Energy
Value
Units
HF
-1165.2609353
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34140578
Eh
Energy
Value
Units
HF
-1165.3414058
Eh
Report data
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