GENERAL INFO
Title:
ipconazole_RSR_CONF36_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203171
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39521347
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39521347
Eh
Zero-point correction
0.398247
Eh
Thermal correction to Energy
0.419519
Eh
Thermal correction to Enthalpy
0.420463
Eh
Thermal correction to Gibbs Free Energy
0.346729
Eh
Sum of electronic and zero-point Energies
-1399.996966
Eh
Sum of electronic and thermal Energies
-1399.975694
Eh
Sum of electronic and thermal Enthalpies
-1399.974750
Eh
Sum of electronic and thermal Free Energies
-1400.048484
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4316
30.4039
36.4359
48.2928
67.9465
87.9951
105.9963
110.7965
139.7699
154.5679
167.8014
220.9095
234.9165
240.0961
245.8889
276.4249
279.8135
296.4048
311.1373
327.0913
338.6351
352.6136
399.7521
407.1790
416.5857
421.2079
440.6459
480.7281
495.9051
519.1610
547.8461
572.6149
608.5245
644.5577
656.7673
670.4449
688.2093
697.8298
723.9582
749.2334
783.7177
800.8794
823.0578
836.6190
856.7652
861.0135
886.9752
888.4153
905.8403
908.8058
933.4239
936.7061
942.7945
952.8216
967.1239
967.3534
987.9442
1004.1952
1013.9249
1025.2182
1028.2340
1040.4023
1045.0765
1074.5111
1090.5215
1101.3250
1112.9241
1125.2369
1136.4854
1140.6258
1162.5632
1170.4613
1195.9932
1203.9483
1215.0600
1224.8629
1227.2387
1235.5663
1249.3555
1288.3554
1298.9718
1314.8656
1320.8190
1322.6281
1330.4768
1335.9678
1339.7596
1350.8506
1354.4587
1370.3126
1373.4408
1379.0789
1382.0360
1395.6095
1401.0713
1408.0644
1413.8118
1432.3977
1469.6898
1476.2788
1482.4500
1484.3748
1485.7761
1488.3613
1492.8616
1497.6386
1500.6322
1515.5674
1535.6642
1611.1499
1626.9830
3011.6077
3017.7320
3021.7373
3022.7301
3030.6898
3038.5694
3039.6162
3050.4222
3071.3694
3075.8033
3076.8479
3080.5782
3082.7140
3087.1049
3092.4011
3113.4951
3145.7113
3173.4437
3175.7493
3199.0228
3200.1984
3262.1023
3271.9700
3687.8136
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39521347
Eh
Energy
Value
Units
HF
-1400.3952135
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39521347
Eh
Energy
Value
Units
HF
-1400.3952135
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.45962375
Eh
Energy
Value
Units
HF
-1400.4596237
Eh
Report data
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