GENERAL INFO
Title:
ipconazole_RSS_CONF9_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203139
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H24ClN3O
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:
-1400.37710729
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37710729
Eh
Zero-point correction
0.399064
Eh
Thermal correction to Energy
0.420198
Eh
Thermal correction to Enthalpy
0.421142
Eh
Thermal correction to Gibbs Free Energy
0.348973
Eh
Sum of electronic and zero-point Energies
-1399.978043
Eh
Sum of electronic and thermal Energies
-1399.956910
Eh
Sum of electronic and thermal Enthalpies
-1399.955965
Eh
Sum of electronic and thermal Free Energies
-1400.028134
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.9494
38.3689
57.2342
71.8347
74.2156
87.6575
100.8342
120.9790
137.7523
146.8817
174.5544
208.6162
222.8857
237.4948
244.8834
266.9088
279.7905
283.7614
310.7599
318.0594
332.4115
354.6034
391.8732
417.7846
419.3835
432.2887
443.3319
491.9772
527.2587
546.3420
575.3076
590.5382
614.8130
615.4268
647.7494
655.0308
669.3202
690.8708
709.9970
738.2386
781.6199
822.0094
829.8061
837.0450
845.9330
851.3216
880.4542
899.6749
908.1494
912.1522
937.2139
957.0581
961.7946
968.9992
973.4266
975.1286
981.7550
986.3196
1012.1400
1031.9382
1032.8339
1053.7716
1058.5378
1080.1752
1101.3359
1111.1849
1125.7192
1132.2930
1140.9423
1165.7607
1176.4981
1191.4864
1204.2790
1211.8699
1217.6368
1222.9222
1229.6237
1235.6866
1253.5405
1301.9725
1309.7809
1312.9077
1321.3599
1335.2312
1338.1182
1346.6101
1350.0506
1353.0566
1361.1943
1372.4068
1379.4460
1383.8849
1391.9427
1404.6413
1411.3397
1431.5757
1440.5290
1442.5459
1472.5397
1484.9753
1487.6717
1492.7115
1498.8557
1500.5052
1512.8257
1516.9380
1519.7389
1523.1620
1537.2595
1612.9117
1636.3639
2999.7686
3012.1461
3014.4997
3015.6326
3023.3418
3025.9519
3029.2073
3031.9985
3070.5407
3071.7449
3073.1683
3079.5043
3082.4031
3083.9453
3087.5752
3101.9881
3128.1425
3157.9217
3175.1682
3197.2932
3202.4287
3242.4482
3255.9601
3646.1750
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37710729
Eh
Energy
Value
Units
HF
-1400.3771073
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37710729
Eh
Energy
Value
Units
HF
-1400.3771073
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.44318762
Eh
Energy
Value
Units
HF
-1400.4431876
Eh
Report data
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