GENERAL INFO
Title:
bitertanol_RS_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205351
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:
-1091.01134545
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01134545
Eh
Zero-point correction
0.398936
Eh
Thermal correction to Energy
0.421601
Eh
Thermal correction to Enthalpy
0.422545
Eh
Thermal correction to Gibbs Free Energy
0.344388
Eh
Sum of electronic and zero-point Energies
-1090.612409
Eh
Sum of electronic and thermal Energies
-1090.589745
Eh
Sum of electronic and thermal Enthalpies
-1090.588800
Eh
Sum of electronic and thermal Free Energies
-1090.666958
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.0109
25.1137
30.4179
44.9574
55.4714
61.3706
73.2052
80.6456
99.4883
130.1694
166.6051
177.0974
227.0083
240.3340
248.1635
259.6950
272.5515
284.1393
300.6679
320.1279
326.7528
329.9915
367.1017
375.6508
404.2015
415.0679
422.6749
428.6804
429.1446
464.3693
517.6121
546.8885
553.5632
561.7027
587.9222
632.3949
651.5436
666.8371
690.2810
693.2561
711.7070
735.0514
760.2604
771.3862
777.7691
823.0471
835.9341
855.5470
856.4308
872.8603
875.9364
893.9987
903.4708
931.8568
942.6558
945.0602
964.9308
969.0208
973.0147
981.4071
986.0175
986.6469
1004.0242
1013.0637
1020.9265
1031.6488
1041.3862
1043.3166
1050.4092
1063.1759
1070.0513
1108.0514
1111.9121
1151.5243
1156.9792
1191.4361
1202.0823
1207.8059
1214.4127
1221.8131
1225.6463
1236.9305
1252.4005
1268.6311
1284.5139
1299.8812
1307.3320
1308.1510
1327.1606
1346.5491
1352.0677
1359.7762
1374.2282
1383.7680
1395.5938
1406.9559
1409.9339
1428.8848
1443.1113
1443.9203
1461.8222
1479.0504
1486.1802
1489.1893
1495.3084
1512.6612
1518.1299
1520.5814
1527.5898
1536.2984
1549.7705
1606.1241
1621.9629
1641.7336
1650.0177
3017.2109
3021.7572
3028.4607
3057.1652
3079.9283
3081.4900
3084.0928
3087.8291
3111.1384
3111.8572
3113.4877
3157.5346
3163.1359
3171.5809
3173.9489
3175.9776
3180.1631
3189.1176
3191.4275
3204.7031
3246.2866
3276.1926
3803.6165
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01134545
Eh
Energy
Value
Units
HF
-1091.0113455
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01134545
Eh
Energy
Value
Units
HF
-1091.0113455
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08607775
Eh
Energy
Value
Units
HF
-1091.0860777
Eh
Report data
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