GENERAL INFO
Title:
bitertanol_RR_CONF48_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205485
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:
-1091.00921473
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00921473
Eh
Zero-point correction
0.398999
Eh
Thermal correction to Energy
0.421469
Eh
Thermal correction to Enthalpy
0.422413
Eh
Thermal correction to Gibbs Free Energy
0.345101
Eh
Sum of electronic and zero-point Energies
-1090.610215
Eh
Sum of electronic and thermal Energies
-1090.587746
Eh
Sum of electronic and thermal Enthalpies
-1090.586801
Eh
Sum of electronic and thermal Free Energies
-1090.664114
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9072
27.7265
35.1409
40.9725
53.6391
65.0010
77.9264
85.8341
101.2423
120.4027
172.1335
194.5849
217.9739
231.2044
259.7517
269.6283
273.3528
281.7905
310.8967
314.4050
329.8733
365.7792
383.2379
386.0904
406.3070
414.8601
424.2605
428.3067
473.3462
505.5777
521.8218
543.9236
560.4279
565.7604
607.4829
619.5862
632.9746
654.9409
661.7234
691.9228
712.0022
732.8895
737.2155
753.0470
777.4363
819.3427
828.0776
845.1030
852.7097
857.3651
873.4429
905.4049
918.9507
931.8445
941.9854
950.9125
961.3207
974.6107
977.0798
978.5600
986.8526
1005.1926
1013.1961
1020.7791
1026.3074
1035.1440
1040.3172
1050.4142
1064.9679
1081.0977
1100.4058
1108.4155
1119.0142
1149.5499
1162.5165
1191.8318
1207.6362
1213.5606
1218.2064
1222.0908
1235.4813
1238.6972
1249.5051
1268.4226
1298.9805
1306.8103
1310.4804
1318.3350
1328.8745
1335.0282
1341.9835
1359.1025
1361.2383
1380.2455
1395.2085
1403.6475
1405.6873
1420.2318
1440.6005
1441.7895
1469.0261
1479.0891
1483.7370
1494.8653
1496.4508
1510.9004
1515.3168
1519.9690
1526.7354
1531.7318
1547.7879
1606.6766
1622.3351
1641.9657
1649.9207
2974.3050
3020.6051
3021.4929
3028.5911
3070.6966
3075.9962
3081.5527
3085.2179
3097.8586
3126.8603
3141.1239
3158.3293
3163.6418
3172.5761
3175.6058
3176.9392
3180.6549
3189.7674
3194.5158
3201.7431
3248.8534
3273.1840
3668.9851
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00921473
Eh
Energy
Value
Units
HF
-1091.0092147
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00921473
Eh
Energy
Value
Units
HF
-1091.0092147
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08430716
Eh
Energy
Value
Units
HF
-1091.0843072
Eh
Report data
This HTML file