GENERAL INFO
Title:
bitertanol_RR_CONF57_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205475
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:
-1091.00945142
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00945142
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
0.344470
Eh
Sum of electronic and zero-point Energies
-1090.610584
Eh
Sum of electronic and thermal Energies
-1090.588062
Eh
Sum of electronic and thermal Enthalpies
-1090.587118
Eh
Sum of electronic and thermal Free Energies
-1090.664981
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9869
21.4327
25.9586
40.9165
55.9419
73.0375
76.1498
83.4240
101.3252
113.1037
156.0976
193.2286
221.8810
223.1696
244.0595
263.0225
280.8893
302.0043
305.4146
322.1836
322.8346
369.2925
390.5625
395.0633
411.0820
415.1800
428.2325
429.6895
472.9974
502.4941
522.5979
532.9694
548.9474
564.1141
606.6641
623.1213
632.9709
652.9810
675.6299
697.7851
712.4006
730.9510
745.2121
761.1137
784.2078
820.6323
839.8678
843.9181
857.8516
864.5503
871.4636
907.5370
912.5480
934.3372
946.2026
947.6341
968.1424
972.9986
974.9024
984.3251
987.6933
1005.4790
1010.1191
1014.0644
1023.8360
1032.9907
1039.0031
1041.4848
1042.4979
1064.9361
1096.3132
1106.7752
1108.5505
1135.3024
1162.8320
1191.8927
1192.8469
1197.8673
1211.6592
1216.4612
1221.4144
1241.7099
1254.9685
1266.9178
1297.0553
1304.9740
1305.4743
1310.2362
1320.5620
1325.3476
1332.3645
1360.1583
1374.9698
1397.0978
1402.4815
1405.3833
1410.5719
1419.9007
1432.6962
1444.0807
1448.9145
1478.0008
1483.8073
1487.5451
1495.0864
1511.5115
1512.3060
1519.3972
1527.9892
1540.4951
1546.4340
1603.9357
1621.1195
1641.9239
1645.9582
3018.5621
3020.0292
3023.3136
3032.0108
3064.5369
3076.8219
3080.1255
3092.1887
3111.0514
3112.9178
3118.0919
3158.5031
3163.9307
3169.8915
3173.7390
3176.5937
3180.6727
3186.6349
3189.9058
3196.4293
3245.1502
3250.7909
3770.8851
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00945142
Eh
Energy
Value
Units
HF
-1091.0094514
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00945142
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:
-1091.08438747
Eh
Energy
Value
Units
HF
-1091.0843875
Eh
Report data
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