GENERAL INFO
Title:
bitertanol_RR_CONF56_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205476
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:
-1091.00945141
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00945141
Eh
Zero-point correction
0.398867
Eh
Thermal correction to Energy
0.421389
Eh
Thermal correction to Enthalpy
0.422333
Eh
Thermal correction to Gibbs Free Energy
0.344472
Eh
Sum of electronic and zero-point Energies
-1090.610584
Eh
Sum of electronic and thermal Energies
-1090.588063
Eh
Sum of electronic and thermal Enthalpies
-1090.587118
Eh
Sum of electronic and thermal Free Energies
-1090.664980
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9902
21.4368
25.9636
40.9306
55.9355
73.0385
76.1554
83.4385
101.3284
113.1129
156.1007
193.2345
221.8814
223.1745
244.0610
263.0285
280.8963
302.0042
305.4194
322.1816
322.8398
369.2929
390.5662
395.0643
411.0769
415.1810
428.2394
429.6925
472.9970
502.4841
522.6639
533.0163
548.9593
564.1248
606.6676
623.1246
632.9715
652.9805
675.6296
697.7804
712.4016
730.9512
745.2123
761.1114
784.2066
820.6305
839.8677
843.9178
857.8525
864.5586
871.4620
907.5429
912.5526
934.3379
946.2039
947.6344
968.1413
972.9987
974.9033
984.3246
987.6936
1005.4791
1010.1098
1014.0626
1023.8343
1032.9779
1039.0025
1041.4847
1042.4928
1064.9351
1096.3066
1106.7797
1108.5493
1135.3032
1162.8368
1191.8918
1192.8461
1197.8711
1211.6648
1216.4612
1221.4138
1241.7072
1254.9640
1266.9216
1297.0551
1304.9732
1305.4786
1310.2454
1320.5626
1325.3511
1332.3642
1360.1575
1374.9657
1397.1086
1402.4836
1405.3848
1410.5759
1419.9117
1432.6932
1444.0825
1448.9187
1477.9996
1483.8067
1487.5462
1495.0882
1511.5105
1512.3074
1519.3964
1527.9912
1540.4946
1546.4331
1603.9366
1621.1193
1641.9212
1645.9540
3018.5521
3020.0229
3023.3075
3032.0070
3064.5361
3076.8134
3080.1183
3092.1912
3111.0275
3112.9126
3118.0865
3158.5014
3163.9278
3169.8883
3173.7356
3176.5916
3180.6703
3186.6325
3189.9041
3196.4311
3245.1442
3250.7877
3770.7996
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00945141
Eh
Energy
Value
Units
HF
-1091.0094514
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00945141
Eh
Energy
Value
Units
HF
-1091.0094514
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08438732
Eh
Energy
Value
Units
HF
-1091.0843873
Eh
Report data
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