GENERAL INFO
Title:
bitertanol_RS_CONF10_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205350
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:
-1091.01080580
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01080580
Eh
Zero-point correction
0.399123
Eh
Thermal correction to Energy
0.421563
Eh
Thermal correction to Enthalpy
0.422507
Eh
Thermal correction to Gibbs Free Energy
0.345955
Eh
Sum of electronic and zero-point Energies
-1090.611682
Eh
Sum of electronic and thermal Energies
-1090.589243
Eh
Sum of electronic and thermal Enthalpies
-1090.588299
Eh
Sum of electronic and thermal Free Energies
-1090.664851
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9026
31.9938
36.4090
51.2241
62.5271
76.8768
81.1259
96.5931
99.2910
122.8490
176.2233
187.5406
210.8078
242.7356
251.4791
262.8135
281.8977
288.9779
310.2143
319.5149
339.4521
362.4592
373.3218
387.7801
407.0243
415.0805
419.6027
428.2897
439.7795
475.9062
519.5223
529.7797
550.7657
562.3868
591.3990
616.6978
632.5415
653.2520
680.8384
690.6384
711.6635
724.3340
735.2001
776.7440
777.7352
826.9947
834.7481
844.6636
855.3679
856.7103
866.6544
904.4059
918.5072
931.6781
945.3484
949.3923
965.8419
973.3252
976.0929
980.2034
986.4379
1004.2180
1012.6547
1019.8041
1024.4806
1033.4099
1035.9852
1042.7455
1059.1815
1068.5129
1087.9938
1101.9041
1108.1816
1151.6418
1158.3040
1191.5078
1196.3623
1210.0499
1214.1303
1218.1147
1224.9212
1236.4139
1245.1637
1267.7728
1298.9619
1306.4341
1307.5382
1308.9140
1322.0708
1334.0100
1346.9001
1360.4583
1372.2150
1388.2618
1393.4562
1405.7281
1408.8263
1412.1170
1442.6417
1445.0885
1455.5073
1479.1131
1485.1082
1494.3145
1497.2449
1515.4989
1520.3368
1521.0435
1534.4463
1536.6714
1549.1739
1606.5409
1622.2562
1641.8366
1649.9552
2967.2542
3021.1266
3024.9115
3031.2208
3078.3887
3083.9107
3088.3713
3101.5746
3104.9887
3125.3955
3133.2439
3157.6561
3163.1842
3171.6587
3174.0715
3176.5964
3180.2617
3189.1258
3190.6866
3209.4917
3248.4035
3258.6507
3813.0240
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01080580
Eh
Energy
Value
Units
HF
-1091.0108058
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.01080580
Eh
Energy
Value
Units
HF
-1091.0108058
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.08566363
Eh
Energy
Value
Units
HF
-1091.0856636
Eh
Report data
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