GENERAL INFO
Title:
bitertanol_RS_CONF11_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205349
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:
-1091.01080587
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01080587
Eh
Zero-point correction
0.399124
Eh
Thermal correction to Energy
0.421564
Eh
Thermal correction to Enthalpy
0.422508
Eh
Thermal correction to Gibbs Free Energy
0.345949
Eh
Sum of electronic and zero-point Energies
-1090.611682
Eh
Sum of electronic and thermal Energies
-1090.589242
Eh
Sum of electronic and thermal Enthalpies
-1090.588298
Eh
Sum of electronic and thermal Free Energies
-1090.664857
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8698
31.9468
36.3137
51.2072
62.5074
76.8228
81.0913
96.6187
99.2840
122.8393
176.2446
187.5568
210.8105
242.7453
251.4760
262.7674
281.9149
289.0131
310.1972
319.5587
339.4775
362.4648
373.3351
387.8032
407.0011
415.0704
419.6401
428.2881
440.0261
475.8881
519.5080
529.7785
550.7710
562.3783
591.3744
616.7061
632.5417
653.2535
680.8447
690.6384
711.6562
724.3331
735.1951
776.7271
777.7286
826.9699
834.7456
844.6516
855.3706
856.7051
866.6470
904.3938
918.4826
931.6742
945.3294
949.3681
965.8422
973.3414
976.0657
980.2046
986.4359
1004.2169
1012.6609
1019.7956
1024.4459
1033.4356
1036.0033
1042.7428
1059.1346
1068.4964
1088.0616
1101.8820
1108.1919
1151.6400
1158.3054
1191.5147
1196.3377
1210.0299
1214.1371
1218.1130
1224.9123
1236.3971
1245.1347
1267.7814
1298.9775
1306.4385
1307.5384
1308.9152
1322.0855
1334.0293
1346.9032
1360.4668
1372.2042
1388.2280
1393.4379
1405.6884
1408.8041
1412.1301
1442.6509
1445.0652
1455.5139
1479.1259
1485.1011
1494.3248
1497.2397
1515.4879
1520.3401
1521.0312
1534.4537
1536.6420
1549.1754
1606.5578
1622.2727
1641.8565
1649.9706
2967.1792
3021.1740
3024.9530
3031.2697
3078.4550
3083.9647
3088.4106
3101.6655
3105.0645
3125.4629
3133.2771
3157.6674
3163.1979
3171.6768
3174.0887
3176.6063
3180.2751
3189.1377
3190.7013
3209.5145
3248.3862
3258.6497
3812.8774
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01080587
Eh
Energy
Value
Units
HF
-1091.0108059
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01080587
Eh
Energy
Value
Units
HF
-1091.0108059
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08566409
Eh
Energy
Value
Units
HF
-1091.0856641
Eh
Report data
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