GENERAL INFO
Title:
pefurazoate_CONF22_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213537
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:
-1165.26123377
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26123377
Eh
Zero-point correction
0.395266
Eh
Thermal correction to Energy
0.419589
Eh
Thermal correction to Enthalpy
0.420533
Eh
Thermal correction to Gibbs Free Energy
0.338700
Eh
Sum of electronic and zero-point Energies
-1164.865968
Eh
Sum of electronic and thermal Energies
-1164.841645
Eh
Sum of electronic and thermal Enthalpies
-1164.840700
Eh
Sum of electronic and thermal Free Energies
-1164.922534
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2597
31.1489
35.4290
48.7331
53.5870
57.4771
65.6019
72.2276
82.7039
94.4504
102.5102
108.3441
124.6400
135.0194
149.2053
181.2264
210.9005
213.0813
239.3332
245.1551
257.9636
267.2766
323.0538
339.5763
353.3446
383.4238
397.9375
433.8803
448.7326
463.9717
495.6368
516.7816
576.9790
596.6406
614.0359
643.9571
648.9085
653.7631
670.1217
718.3850
745.4291
756.3829
763.0312
776.7946
789.7057
797.9577
829.3111
834.1332
845.9085
853.5690
882.6579
884.8387
897.7143
904.3996
907.6851
912.6910
916.5742
936.6750
946.3048
957.8704
967.3149
967.8916
1007.5615
1022.8009
1034.7229
1037.0580
1054.6486
1073.6651
1085.3494
1089.1918
1092.6083
1103.4619
1122.3889
1142.1866
1148.0969
1161.7473
1166.0123
1201.9569
1215.3885
1237.4484
1246.4248
1249.8406
1267.4299
1268.7563
1297.0036
1305.9191
1312.7515
1324.2439
1331.0599
1333.4540
1356.3438
1358.1039
1382.0807
1386.3415
1396.0822
1406.4202
1414.6680
1420.2021
1421.9921
1434.7289
1455.5274
1473.7432
1485.0124
1490.8311
1495.9185
1501.5065
1502.0044
1507.4799
1515.8171
1519.5703
1549.0566
1624.4122
1701.1832
1751.5347
1790.5296
3011.3511
3020.9428
3025.1013
3061.2356
3062.0286
3071.4093
3075.2465
3085.9803
3090.4226
3093.0443
3098.6334
3105.8544
3107.6690
3128.0029
3128.3977
3140.1099
3212.6138
3239.7779
3241.6578
3254.3803
3256.6757
3277.1202
3288.5702
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26123377
Eh
Energy
Value
Units
HF
-1165.2612338
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26123377
Eh
Energy
Value
Units
HF
-1165.2612338
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34187006
Eh
Energy
Value
Units
HF
-1165.3418701
Eh
Report data
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