GENERAL INFO
Title:
bitertanol_RR_CONF45_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205487
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
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:
-1091.01258596
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01258596
Eh
Zero-point correction
0.399335
Eh
Thermal correction to Energy
0.421735
Eh
Thermal correction to Enthalpy
0.422679
Eh
Thermal correction to Gibbs Free Energy
0.346556
Eh
Sum of electronic and zero-point Energies
-1090.613251
Eh
Sum of electronic and thermal Energies
-1090.590851
Eh
Sum of electronic and thermal Enthalpies
-1090.589907
Eh
Sum of electronic and thermal Free Energies
-1090.666030
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2382
31.3357
47.0198
60.0412
64.5790
79.4406
82.0266
91.9095
109.2458
132.3817
168.4937
188.1535
214.7706
233.0449
246.6163
265.1436
288.8931
297.5532
305.8349
323.1549
334.0528
339.0025
356.9753
378.1612
403.1238
415.2334
416.0912
427.1641
434.4123
469.9461
515.7871
535.9655
561.5221
574.6812
604.6803
632.5256
641.2616
654.1737
689.5434
711.4899
714.2797
720.8710
734.9687
776.5589
777.8546
823.7412
834.6427
853.8487
856.0589
866.6532
869.9602
903.9399
904.5329
931.4963
946.0936
949.1126
965.5379
970.2050
976.7644
980.0617
986.1980
993.2313
1003.8367
1013.1843
1020.5891
1034.0658
1039.3703
1041.3730
1053.7592
1064.5096
1071.9683
1108.0773
1112.6513
1152.1586
1158.6215
1191.4075
1196.9500
1209.4851
1214.8647
1220.3948
1224.0370
1237.0549
1248.1441
1268.0176
1299.1799
1307.2630
1308.3640
1311.8974
1326.2359
1346.8855
1353.4819
1358.9472
1365.4822
1395.9762
1402.4539
1405.0432
1408.4164
1415.7210
1442.8413
1445.6946
1460.3383
1479.1016
1487.5377
1495.3084
1498.1685
1516.7455
1519.4503
1520.5371
1533.9203
1536.5223
1549.3732
1606.0299
1621.7772
1641.7241
1649.9170
2985.9876
3013.8939
3020.8245
3039.3674
3077.3379
3082.8433
3093.0985
3101.0688
3102.1077
3109.6675
3132.1068
3157.4512
3163.0020
3171.4355
3173.8259
3176.1492
3180.0421
3188.9978
3190.9490
3208.4491
3247.0424
3279.4147
3820.6746
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01258596
Eh
Energy
Value
Units
HF
-1091.012586
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01258596
Eh
Energy
Value
Units
HF
-1091.012586
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08728521
Eh
Energy
Value
Units
HF
-1091.0872852
Eh
Report data
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