GENERAL INFO
Title:
bitertanol_RS_CONF12_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205348
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:
-1091.01083518
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083518
Eh
Zero-point correction
0.399141
Eh
Thermal correction to Energy
0.421575
Eh
Thermal correction to Enthalpy
0.422519
Eh
Thermal correction to Gibbs Free Energy
0.346009
Eh
Sum of electronic and zero-point Energies
-1090.611695
Eh
Sum of electronic and thermal Energies
-1090.589260
Eh
Sum of electronic and thermal Enthalpies
-1090.588316
Eh
Sum of electronic and thermal Free Energies
-1090.664827
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6094
31.9534
35.9459
52.1027
62.0749
77.6615
81.6420
92.7482
98.0851
129.7809
175.7154
182.8510
218.0898
230.5572
249.1912
263.0870
287.7699
294.5563
317.3660
328.5755
332.5098
352.3341
366.6822
388.0234
406.6831
415.2337
425.7048
428.8312
444.1628
476.4148
511.7301
532.8359
551.1577
562.7786
591.6616
616.6380
632.5821
653.1271
680.8633
690.6298
711.6432
724.2194
735.9080
776.9133
777.9692
827.0942
835.4573
844.2407
855.8251
856.7219
866.6632
904.4887
918.4221
931.8266
945.2721
949.3785
966.3782
973.2262
976.0993
980.3333
986.3959
1004.0869
1012.8047
1019.7031
1024.4908
1033.5277
1036.0412
1042.6993
1058.9946
1068.5097
1088.1748
1101.8871
1108.1934
1151.8061
1158.3528
1191.5102
1196.2726
1210.1966
1214.2347
1218.1743
1224.9552
1236.6076
1245.1462
1267.8625
1299.0361
1306.4264
1307.4731
1308.8960
1322.0655
1334.3364
1347.1274
1360.3417
1372.2841
1388.1746
1393.4572
1405.7417
1408.9439
1412.4970
1442.6688
1445.1264
1455.5975
1479.1725
1485.0043
1494.5225
1497.4256
1515.5634
1520.3418
1520.9501
1534.8389
1536.6752
1549.2276
1606.4947
1622.1785
1641.7910
1649.8480
2966.9716
3021.0852
3024.8940
3031.2392
3078.4226
3083.9650
3088.3628
3101.6211
3105.3638
3125.3510
3132.8596
3157.7015
3163.1913
3171.5567
3173.9908
3176.4870
3180.2425
3189.1289
3190.6031
3209.4759
3248.5130
3258.6606
3812.9222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083518
Eh
Energy
Value
Units
HF
-1091.0108352
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083518
Eh
Energy
Value
Units
HF
-1091.0108352
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08567550
Eh
Energy
Value
Units
HF
-1091.0856755
Eh
Report data
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