GENERAL INFO
Title:
bitertanol_RS_CONF13_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205347
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:
-1091.01083517
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083517
Eh
Zero-point correction
0.399140
Eh
Thermal correction to Energy
0.421575
Eh
Thermal correction to Enthalpy
0.422519
Eh
Thermal correction to Gibbs Free Energy
0.346006
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
-1090.664829
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5888
31.9429
35.9476
52.0966
62.0699
77.6526
81.6444
92.7436
98.0837
129.7745
175.6969
182.8480
218.0862
230.5252
249.1863
263.0725
287.7345
294.5590
317.3571
328.5547
332.5013
352.3359
366.6730
388.0025
406.6771
415.2309
425.6902
428.8217
444.1365
476.4041
511.7201
532.8419
551.1530
562.7722
591.6637
616.6359
632.5825
653.1263
680.8571
690.6286
711.6410
724.2175
735.9016
776.9134
777.9673
827.0951
835.4516
844.2440
855.8136
856.7183
866.6607
904.4877
918.4229
931.8233
945.2678
949.3737
966.3722
973.2272
976.0986
980.3267
986.3939
1004.0863
1012.8076
1019.7057
1024.4934
1033.5231
1036.0376
1042.7000
1058.9964
1068.5110
1088.1586
1101.8892
1108.1950
1151.8055
1158.3558
1191.5116
1196.2745
1210.1949
1214.2347
1218.1745
1224.9525
1236.6056
1245.1432
1267.8599
1299.0404
1306.4249
1307.4741
1308.8974
1322.0680
1334.3340
1347.1253
1360.3435
1372.2790
1388.1789
1393.4594
1405.7376
1408.9376
1412.4864
1442.6698
1445.1204
1455.6016
1479.1746
1485.0038
1494.5172
1497.4201
1515.5604
1520.3422
1520.9469
1534.8286
1536.6817
1549.2272
1606.5003
1622.1834
1641.7953
1649.8531
2966.9908
3021.0934
3024.9032
3031.2479
3078.4324
3083.9751
3088.3723
3101.6300
3105.3517
3125.3630
3132.8827
3157.7045
3163.1949
3171.5630
3173.9967
3176.4936
3180.2463
3189.1328
3190.6109
3209.4908
3248.5144
3258.6570
3812.9432
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:
-1091.08567573
Eh
Energy
Value
Units
HF
-1091.0856757
Eh
Report data
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