GENERAL INFO
Title:
bitertanol_RR_CONF58_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205474
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:
-1091.00876035
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00876035
Eh
Zero-point correction
0.398937
Eh
Thermal correction to Energy
0.421339
Eh
Thermal correction to Enthalpy
0.422283
Eh
Thermal correction to Gibbs Free Energy
0.345130
Eh
Sum of electronic and zero-point Energies
-1090.609823
Eh
Sum of electronic and thermal Energies
-1090.587421
Eh
Sum of electronic and thermal Enthalpies
-1090.586477
Eh
Sum of electronic and thermal Free Energies
-1090.663631
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.4728
22.5302
25.7019
44.4968
63.7010
74.5989
81.9123
89.7650
100.4320
138.3372
153.1653
198.5339
211.6567
238.8016
245.5412
268.2762
287.7808
299.5517
310.8889
328.8066
331.6377
342.0056
372.1693
380.2974
402.5493
415.2404
429.9492
451.1654
462.2936
497.2056
528.8672
538.9692
544.2088
581.6578
602.8579
632.2596
645.0479
653.1306
681.3369
711.7170
717.7509
720.9624
748.0108
779.3348
785.2958
825.7983
839.6202
853.3488
857.6482
860.6494
869.0068
906.2106
910.3242
933.2659
942.7325
946.2249
966.5438
970.0538
974.1864
982.1032
986.0440
987.3246
1005.4552
1013.5810
1019.4359
1025.7495
1037.7116
1043.6969
1045.3402
1062.9591
1066.2757
1108.3082
1131.6223
1133.2961
1163.1545
1190.7086
1191.7940
1211.6443
1215.5703
1216.2816
1232.0943
1240.6275
1252.4290
1269.1379
1297.2463
1304.4416
1308.2154
1320.2518
1326.3890
1331.1496
1356.3121
1359.6873
1370.8442
1383.5856
1403.7191
1405.8288
1414.0203
1432.0465
1438.2647
1448.3947
1468.1392
1477.9656
1486.3667
1490.1186
1496.4275
1514.6042
1515.6687
1519.0882
1527.9193
1540.3229
1545.6577
1603.5249
1620.8713
1641.7033
1645.3388
3010.6456
3019.1234
3027.9621
3034.5667
3063.6494
3073.4708
3078.7406
3082.9369
3092.9118
3112.5535
3115.1215
3158.3132
3163.7041
3168.1287
3173.3977
3175.9897
3180.5999
3184.7165
3189.8556
3196.9566
3247.6986
3251.6669
3672.6045
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00876035
Eh
Energy
Value
Units
HF
-1091.0087603
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00876035
Eh
Energy
Value
Units
HF
-1091.0087603
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08396876
Eh
Energy
Value
Units
HF
-1091.0839688
Eh
Report data
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