GENERAL INFO
Title:
bitertanol_RS_CONF89_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205325
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:
-1091.00936460
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00936460
Eh
Zero-point correction
0.398783
Eh
Thermal correction to Energy
0.421327
Eh
Thermal correction to Enthalpy
0.422271
Eh
Thermal correction to Gibbs Free Energy
0.344629
Eh
Sum of electronic and zero-point Energies
-1090.610582
Eh
Sum of electronic and thermal Energies
-1090.588038
Eh
Sum of electronic and thermal Enthalpies
-1090.587093
Eh
Sum of electronic and thermal Free Energies
-1090.664736
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1613
22.9839
24.4725
35.5725
65.2987
74.6516
80.2009
93.5776
99.4692
112.3612
169.8795
189.7097
202.4662
233.9007
255.2900
264.7887
287.0051
297.7723
302.7507
319.5045
337.0586
358.6931
391.3135
398.7608
409.8021
413.4756
415.2406
430.1491
438.9852
471.5723
517.2838
530.4851
546.5046
554.5974
588.9628
621.2739
632.6349
652.8886
675.5587
702.8570
712.2694
724.1722
749.0811
775.6696
783.0255
827.4637
842.9840
846.3432
856.8799
857.7195
874.5739
904.9516
916.0595
934.5071
943.7765
947.7413
968.5679
972.6878
974.8566
985.6107
987.5877
993.3854
1005.4106
1013.7474
1024.3835
1029.9267
1034.8162
1039.0687
1046.7649
1064.4211
1084.7741
1107.1071
1108.4672
1132.1779
1159.5126
1189.8486
1191.8819
1203.0835
1214.9596
1217.8305
1230.9532
1238.8381
1248.4495
1269.2044
1297.4407
1304.3458
1305.0058
1313.2000
1320.9604
1327.7465
1331.6800
1360.0734
1375.0497
1388.3248
1404.3907
1406.5343
1409.7232
1412.3081
1432.0995
1445.1021
1453.8324
1478.0002
1484.4467
1492.1476
1496.7151
1511.7572
1515.8077
1519.1838
1531.0581
1541.6165
1545.8877
1604.1931
1621.2674
1641.8052
1645.2316
3017.7942
3019.6715
3023.8952
3034.6961
3066.0271
3078.0258
3081.4010
3094.3484
3106.6324
3113.5302
3122.3366
3158.5239
3163.9811
3169.5675
3173.7327
3176.7908
3180.7138
3185.8989
3189.8965
3197.1076
3244.9602
3248.9001
3808.5121
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00936460
Eh
Energy
Value
Units
HF
-1091.0093646
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00936460
Eh
Energy
Value
Units
HF
-1091.0093646
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08408457
Eh
Energy
Value
Units
HF
-1091.0840846
Eh
Report data
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