GENERAL INFO
Title:
oxpoconazole_CONF32_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215014
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H24ClN3O2
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:
-1513.75128933
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75128933
Eh
Zero-point correction
0.406559
Eh
Thermal correction to Energy
0.430125
Eh
Thermal correction to Enthalpy
0.431070
Eh
Thermal correction to Gibbs Free Energy
0.351862
Eh
Sum of electronic and zero-point Energies
-1513.344730
Eh
Sum of electronic and thermal Energies
-1513.321164
Eh
Sum of electronic and thermal Enthalpies
-1513.320220
Eh
Sum of electronic and thermal Free Energies
-1513.399427
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2520
18.4436
33.4299
54.3929
59.0890
72.1728
81.8840
93.4645
99.4184
127.0573
166.1906
192.8470
206.6237
216.1864
226.9232
240.7840
249.0273
259.4954
263.8646
276.0419
285.4381
305.5578
326.4772
365.2147
372.9001
387.5705
393.2942
400.6917
420.9005
434.0252
436.8985
494.0310
506.4173
545.0658
555.7281
568.2712
624.5751
633.8985
646.5947
647.5807
672.6743
707.0579
733.5247
753.5437
771.6070
774.8002
808.2146
815.8504
831.4651
833.6093
837.9706
847.7683
879.0136
884.7726
899.9095
920.0970
937.0326
947.0193
960.8381
966.8121
980.2320
981.2891
991.4582
1008.4924
1031.9897
1035.7399
1048.5402
1056.4026
1073.5039
1082.2698
1088.1164
1100.8701
1115.3769
1130.5446
1132.0838
1149.1319
1199.8735
1209.5549
1213.8343
1216.3384
1220.6167
1231.1481
1255.1414
1256.2486
1273.1877
1285.4798
1291.9575
1306.0928
1318.3899
1329.6745
1345.8049
1353.4086
1361.6814
1371.6068
1380.1401
1403.1240
1405.0508
1409.7959
1414.7267
1423.3618
1438.6525
1480.5726
1486.8294
1495.9897
1496.6797
1499.1895
1502.9412
1504.7269
1505.5777
1508.2383
1522.3131
1522.8693
1530.6381
1541.8638
1612.0855
1635.6526
1734.5201
3001.1871
3023.9262
3030.8869
3033.7045
3036.6123
3042.3778
3056.8952
3064.3355
3082.8017
3092.2648
3098.4639
3113.8196
3124.6803
3125.9485
3133.8326
3146.3228
3147.4514
3155.1161
3170.4096
3194.9382
3211.2602
3240.1733
3251.4780
3291.1676
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75128933
Eh
Energy
Value
Units
HF
-1513.7512893
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75128933
Eh
Energy
Value
Units
HF
-1513.7512893
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.82775406
Eh
Energy
Value
Units
HF
-1513.8277541
Eh
Report data
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