GENERAL INFO
Title:
oxpoconazole_CONF60_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214966
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:
-1513.75128932
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75128932
Eh
Zero-point correction
0.406559
Eh
Thermal correction to Energy
0.430125
Eh
Thermal correction to Enthalpy
0.431069
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
15.2604
18.4442
33.4320
54.3979
59.0853
72.1648
81.9081
93.4539
99.4064
127.0524
166.1635
192.8422
206.6541
216.1674
226.9149
240.7850
249.0279
259.4897
263.8962
276.0307
285.4366
305.5556
326.4573
365.2081
372.8797
387.5488
393.2944
400.6746
420.9040
434.0148
436.9047
493.9820
506.4020
545.0664
555.7245
568.2449
624.5717
633.9022
646.6213
647.5862
672.6891
707.0465
733.5267
753.5302
771.6126
774.8006
808.2216
815.8499
831.4306
833.6090
837.9664
847.7954
878.9947
884.7775
899.9166
920.1080
937.0355
947.0134
960.8432
966.8073
980.2382
981.2823
991.4660
1008.5000
1031.9863
1035.7540
1048.5478
1056.4077
1073.5197
1082.2842
1088.1221
1100.8699
1115.3755
1130.5472
1132.1002
1149.1289
1199.8808
1209.5598
1213.8297
1216.3389
1220.6250
1231.1534
1255.1324
1256.2659
1273.1775
1285.4823
1291.9429
1306.1112
1318.3774
1329.6685
1345.8070
1353.4177
1361.6866
1371.5964
1380.1345
1403.1180
1405.0324
1409.7958
1414.7213
1423.3554
1438.6495
1480.5710
1486.8247
1495.9626
1496.6704
1499.1910
1502.9365
1504.7253
1505.5727
1508.2392
1522.3089
1522.8656
1530.6340
1541.8069
1612.0736
1635.6528
1734.5570
3001.2231
3023.9090
3030.8884
3033.7082
3036.6114
3042.3944
3056.9037
3064.3197
3082.7956
3092.2647
3098.4634
3113.8274
3124.6769
3125.9571
3133.8607
3146.3762
3147.4251
3155.1094
3170.4569
3194.9311
3211.2273
3240.1719
3251.4499
3291.0907
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75128932
Eh
Energy
Value
Units
HF
-1513.7512893
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1513.75128932
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:
-1513.82775353
Eh
Energy
Value
Units
HF
-1513.8277535
Eh
Report data
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