GENERAL INFO
Title:
bitertanol_RS_CONF93_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205320
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:
-1091.00927958
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00927958
Eh
Zero-point correction
0.398781
Eh
Thermal correction to Energy
0.421325
Eh
Thermal correction to Enthalpy
0.422269
Eh
Thermal correction to Gibbs Free Energy
0.344517
Eh
Sum of electronic and zero-point Energies
-1090.610499
Eh
Sum of electronic and thermal Energies
-1090.587955
Eh
Sum of electronic and thermal Enthalpies
-1090.587011
Eh
Sum of electronic and thermal Free Energies
-1090.664763
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2978
22.2718
24.4143
34.6741
64.4851
74.5016
82.0648
87.6083
98.3606
121.0206
163.2711
194.9671
202.7071
232.6239
251.4426
261.9626
288.5240
296.3105
314.6558
330.7120
335.2518
359.4509
374.9001
392.0318
403.0260
415.1776
428.5300
430.2918
458.5597
466.5013
504.5699
535.6223
546.5287
554.2335
588.7904
621.2211
632.6527
652.8508
675.4240
702.7051
711.7026
723.9728
747.7977
775.6250
782.5467
827.2512
842.4705
846.9952
856.2324
857.1515
873.8483
905.0519
915.8722
933.5175
943.7049
948.4442
968.1087
972.5786
974.3488
985.1892
987.5604
993.4445
1005.6803
1013.8864
1024.3204
1029.8515
1034.9354
1039.0231
1047.0187
1064.4644
1084.7906
1106.7638
1108.4275
1132.1517
1159.5804
1189.8912
1191.9123
1203.0985
1214.7647
1217.6136
1231.0814
1239.1620
1248.3441
1269.2421
1297.5698
1304.2772
1305.0608
1312.9094
1320.8676
1327.7342
1331.6404
1359.7856
1375.3369
1388.1847
1404.0165
1406.4444
1409.6643
1411.7850
1432.1063
1445.1681
1453.8326
1478.0919
1484.7085
1492.7260
1496.7503
1511.3080
1516.5738
1519.1203
1531.4351
1541.5419
1545.7958
1604.1638
1621.2480
1641.7691
1645.0966
3018.0042
3019.5281
3023.9118
3034.8692
3066.1582
3077.8953
3081.4079
3094.5237
3106.7350
3114.0160
3122.4943
3158.5584
3163.9362
3169.5981
3173.7213
3176.5564
3180.7988
3185.9456
3190.0222
3196.9442
3245.0469
3248.9994
3808.5554
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00927958
Eh
Energy
Value
Units
HF
-1091.0092796
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.00927958
Eh
Energy
Value
Units
HF
-1091.0092796
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08397954
Eh
Energy
Value
Units
HF
-1091.0839795
Eh
Report data
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