GENERAL INFO
Title:
ipconazole_RSR_CONF49_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203167
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:
-1400.39454199
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39454199
Eh
Zero-point correction
0.397714
Eh
Thermal correction to Energy
0.419412
Eh
Thermal correction to Enthalpy
0.420356
Eh
Thermal correction to Gibbs Free Energy
0.345224
Eh
Sum of electronic and zero-point Energies
-1399.996828
Eh
Sum of electronic and thermal Energies
-1399.975130
Eh
Sum of electronic and thermal Enthalpies
-1399.974186
Eh
Sum of electronic and thermal Free Energies
-1400.049318
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.1290
28.2494
36.5000
46.3301
72.0960
75.7017
85.6253
107.9072
118.2332
143.8054
163.1545
204.1874
218.3078
235.6910
250.5356
263.8330
277.7394
297.7003
300.5520
319.0754
342.3247
357.4957
374.2266
386.8450
396.5415
414.9541
419.2466
422.0119
469.0685
484.6122
546.2519
577.8735
609.6612
642.5960
643.9988
669.5275
686.4126
690.2851
734.7445
744.7176
777.4850
801.9597
825.4906
838.3285
842.0975
863.7233
874.8374
888.4088
889.4572
902.5153
916.2069
936.5167
957.3236
967.8847
969.2605
977.5250
982.2732
988.4065
1009.4773
1025.3296
1027.7327
1046.8298
1054.6889
1071.1126
1090.2706
1105.7957
1113.4933
1126.9672
1133.0841
1146.1004
1164.0417
1179.9116
1196.0430
1201.7308
1220.5209
1225.3188
1231.2292
1242.5311
1255.9027
1289.5220
1292.7659
1299.4620
1314.2693
1318.9085
1326.8777
1328.2617
1336.5159
1342.8686
1345.3323
1356.7710
1374.6968
1378.4391
1388.5984
1394.8539
1397.4868
1410.6224
1415.9859
1431.5592
1475.7173
1477.0476
1480.6254
1485.5871
1486.0358
1486.8446
1493.6890
1507.2186
1512.9226
1514.5869
1538.7036
1610.7996
1626.4390
2998.1462
3010.8138
3012.4107
3023.4948
3036.1554
3039.7453
3043.8823
3047.2932
3070.2116
3076.2989
3077.2942
3087.6496
3090.9858
3093.2068
3108.0326
3110.9868
3173.4180
3173.7184
3175.7321
3199.0530
3200.2199
3259.7170
3278.4170
3805.7783
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39454199
Eh
Energy
Value
Units
HF
-1400.394542
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39454199
Eh
Energy
Value
Units
HF
-1400.394542
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.45902267
Eh
Energy
Value
Units
HF
-1400.4590227
Eh
Report data
This HTML file