GENERAL INFO
Title:
ipconazole_RSR_CONF101_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203371
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:
-1400.37261646
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37261646
Eh
Zero-point correction
0.398121
Eh
Thermal correction to Energy
0.419970
Eh
Thermal correction to Enthalpy
0.420915
Eh
Thermal correction to Gibbs Free Energy
0.345568
Eh
Sum of electronic and zero-point Energies
-1399.974495
Eh
Sum of electronic and thermal Energies
-1399.952646
Eh
Sum of electronic and thermal Enthalpies
-1399.951702
Eh
Sum of electronic and thermal Free Energies
-1400.027048
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.0680
32.6436
42.0889
45.2173
52.9591
65.8317
81.0055
97.2914
118.9326
137.3732
161.9924
173.0853
220.2302
242.9961
244.6247
252.9702
270.0580
285.3163
303.8587
308.8985
325.2115
328.8827
346.1233
385.9127
406.6898
408.4510
421.7673
434.4949
464.1381
527.8837
535.3053
580.6310
640.3131
641.6133
647.7209
676.4968
681.9282
693.3923
725.0859
758.6317
780.3374
806.1775
826.1810
841.0337
853.7430
863.3047
871.4348
876.5905
898.3008
914.0394
937.9316
951.2585
962.7655
967.3009
971.0200
974.1813
992.6263
994.2116
1008.0984
1028.0799
1032.6478
1044.8392
1048.8891
1082.4440
1091.8151
1100.9099
1108.6576
1127.1474
1144.6039
1160.8022
1162.0273
1189.0387
1201.6272
1208.8318
1215.5906
1225.7493
1225.8812
1243.8317
1256.7277
1293.8623
1306.5982
1307.9453
1314.8718
1321.4898
1333.2737
1338.6064
1341.2240
1347.7974
1352.8105
1365.2856
1377.1972
1392.1859
1396.2104
1397.0096
1405.2168
1414.9339
1429.0037
1440.9368
1461.0295
1482.1035
1491.4640
1494.5763
1498.3309
1503.2947
1510.1112
1518.1173
1523.1367
1525.2815
1537.7297
1612.0119
1636.4101
2976.5430
3001.1339
3015.8611
3017.7892
3027.6094
3030.0977
3046.5477
3059.2929
3074.1743
3074.5465
3078.4098
3081.6753
3084.8219
3092.1302
3106.7242
3127.4078
3135.5312
3159.0471
3169.6576
3195.7290
3196.9092
3244.3390
3262.3266
3840.9145
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37261646
Eh
Energy
Value
Units
HF
-1400.3726165
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.37261646
Eh
Energy
Value
Units
HF
-1400.3726165
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.43850383
Eh
Energy
Value
Units
HF
-1400.4385038
Eh
Report data
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