GENERAL INFO
Title:
bitertanol_RR_CONF4_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205491
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:
-1091.01258598
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01258598
Eh
Zero-point correction
0.399336
Eh
Thermal correction to Energy
0.421736
Eh
Thermal correction to Enthalpy
0.422680
Eh
Thermal correction to Gibbs Free Energy
0.346554
Eh
Sum of electronic and zero-point Energies
-1090.613250
Eh
Sum of electronic and thermal Energies
-1090.590850
Eh
Sum of electronic and thermal Enthalpies
-1090.589906
Eh
Sum of electronic and thermal Free Energies
-1090.666032
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2113
31.2937
47.0160
60.0496
64.5884
79.4126
82.0254
91.9036
109.2277
132.3281
168.4852
188.1193
214.7497
233.0438
246.5817
265.1170
288.8694
297.5541
305.8042
323.1391
334.0398
338.9946
356.9834
378.1653
403.1846
415.2445
416.4777
427.1581
434.4179
469.9443
515.7794
535.9698
561.5170
574.7023
604.6765
632.5259
641.2623
654.1732
689.5437
711.4854
714.2817
720.8567
734.9643
776.5501
777.8511
823.7460
834.6374
853.8449
856.0562
866.6315
869.9561
903.9319
904.5351
931.4958
946.0902
949.1159
965.5376
970.2133
976.7605
980.0610
986.1991
993.2232
1003.8386
1013.1936
1020.5936
1034.0899
1039.3979
1041.3791
1053.7696
1064.5176
1071.9749
1108.0889
1112.7396
1152.1634
1158.6261
1191.4143
1196.9751
1209.4714
1214.8709
1220.4718
1224.0352
1237.0547
1248.0991
1268.0299
1299.1987
1307.2791
1308.3688
1311.9149
1326.2516
1346.8865
1353.5012
1358.9500
1365.4584
1395.9669
1402.4747
1405.0293
1408.4072
1415.7270
1442.8486
1445.6940
1460.3842
1479.1136
1487.5321
1495.3005
1498.1549
1516.7470
1519.4561
1520.5432
1533.9183
1536.5171
1549.3767
1606.0485
1621.7951
1641.7464
1649.9333
2985.7822
3013.9409
3020.8658
3039.3985
3077.3758
3082.8874
3093.1204
3101.0818
3102.1421
3109.7307
3132.1978
3157.4587
3163.0082
3171.4443
3173.8350
3176.1590
3180.0492
3189.0066
3190.9581
3208.4787
3247.0452
3279.3602
3820.4321
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01258598
Eh
Energy
Value
Units
HF
-1091.012586
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01258598
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:
-1091.08728641
Eh
Energy
Value
Units
HF
-1091.0872864
Eh
Report data
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