GENERAL INFO
Title:
bitertanol_RR_CONF55_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205477
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:
-1091.00934318
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00934318
Eh
Zero-point correction
0.398845
Eh
Thermal correction to Energy
0.421379
Eh
Thermal correction to Enthalpy
0.422323
Eh
Thermal correction to Gibbs Free Energy
0.344293
Eh
Sum of electronic and zero-point Energies
-1090.610498
Eh
Sum of electronic and thermal Energies
-1090.587965
Eh
Sum of electronic and thermal Enthalpies
-1090.587020
Eh
Sum of electronic and thermal Free Energies
-1090.665050
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7199
18.8136
26.5376
42.0156
54.0494
69.4515
75.9199
83.3423
97.1694
123.9384
152.3190
197.2058
214.0487
223.4050
244.6152
260.7579
280.6882
298.2508
308.2692
322.6202
339.3464
365.3555
381.3390
392.0848
403.8174
415.2407
429.0778
451.2062
471.0885
492.5134
524.9042
533.1256
549.3790
564.1609
606.6870
622.3833
632.4824
652.9630
675.2482
697.3871
711.7117
730.9580
745.2302
761.0413
783.0926
820.7957
839.0748
844.4463
856.8936
863.5438
870.1454
907.6537
912.3336
933.1444
946.2418
947.5084
967.5767
972.9299
974.7305
983.9232
986.9174
1005.0570
1010.4573
1014.1511
1023.6361
1033.2670
1038.9688
1041.5192
1042.7550
1065.0019
1096.4024
1107.0005
1108.5479
1135.9066
1162.8804
1191.9168
1193.2920
1198.0058
1211.4672
1216.4002
1221.2286
1242.3522
1254.7897
1266.8348
1297.1805
1304.9987
1305.5539
1310.4359
1320.4550
1325.9433
1332.6786
1359.8818
1375.1379
1397.1649
1402.5321
1405.3787
1410.5455
1419.6983
1433.0151
1443.8515
1448.6326
1478.1302
1483.8583
1487.7190
1495.1270
1511.5516
1512.3352
1519.2879
1528.0857
1540.4835
1546.4504
1603.8535
1620.9854
1641.7167
1645.7967
3018.6410
3019.9956
3023.2871
3032.0175
3067.2133
3077.0796
3080.1425
3092.0992
3111.1458
3112.8164
3118.2207
3158.5209
3163.8182
3169.7188
3173.6670
3176.3457
3180.7163
3186.4575
3190.0069
3196.6533
3245.3154
3250.9877
3769.7392
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00934318
Eh
Energy
Value
Units
HF
-1091.0093432
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00934318
Eh
Energy
Value
Units
HF
-1091.0093432
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08431232
Eh
Energy
Value
Units
HF
-1091.0843123
Eh
Report data
This HTML file