GENERAL INFO
Title:
bitertanol_RS_CONF15_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205345
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:
-1091.01083515
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Zero-point correction
0.399141
Eh
Thermal correction to Energy
0.421577
Eh
Thermal correction to Enthalpy
0.422521
Eh
Thermal correction to Gibbs Free Energy
0.345996
Eh
Sum of electronic and zero-point Energies
-1090.611694
Eh
Sum of electronic and thermal Energies
-1090.589258
Eh
Sum of electronic and thermal Enthalpies
-1090.588314
Eh
Sum of electronic and thermal Free Energies
-1090.664839
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5080
31.8750
35.8141
52.0571
62.0375
77.6553
81.6273
92.7461
98.0573
129.7658
175.6671
182.8718
218.0892
230.4860
249.1645
263.0124
287.7768
294.5464
317.3361
328.5620
332.5126
352.3355
366.6412
388.0237
406.6567
415.2156
425.6828
428.8077
444.1241
476.3833
511.7028
532.8544
551.1478
562.7549
591.6391
616.6334
632.5830
653.1289
680.8690
690.6247
711.6312
724.2151
735.8897
776.9032
777.9613
827.0754
835.4518
844.2368
855.8132
856.7111
866.6748
904.4804
918.3871
931.8163
945.2604
949.3580
966.3707
973.2354
976.0892
980.3273
986.3909
1004.0828
1012.8227
1019.7108
1024.4884
1033.5419
1036.0620
1042.7022
1058.9989
1068.5204
1088.2349
1101.8630
1108.2106
1151.8117
1158.3704
1191.5201
1196.2547
1210.1923
1214.2478
1218.1800
1224.9490
1236.5970
1245.1420
1267.8653
1299.0677
1306.4253
1307.4899
1308.9056
1322.0896
1334.3594
1347.1368
1360.3581
1372.3024
1388.2049
1393.4958
1405.6954
1408.9145
1412.4605
1442.6961
1445.0923
1455.5985
1479.1947
1484.9994
1494.5192
1497.4046
1515.5445
1520.3502
1520.9296
1534.8185
1536.7364
1549.2398
1606.5236
1622.2072
1641.8289
1649.8894
2967.0176
3021.1328
3024.9475
3031.2987
3078.4894
3084.0227
3088.3968
3101.7763
3105.4603
3125.4774
3132.8971
3157.7198
3163.2113
3171.5841
3174.0180
3176.5133
3180.2640
3189.1512
3190.6352
3209.5217
3248.5206
3258.6395
3812.9303
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Energy
Value
Units
HF
-1091.0108352
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01083515
Eh
Energy
Value
Units
HF
-1091.0108352
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08567673
Eh
Energy
Value
Units
HF
-1091.0856767
Eh
Report data
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