GENERAL INFO
Title:
ipconazole_RSR_CONF35_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203172
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:
-1400.39548863
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39548863
Eh
Zero-point correction
0.397751
Eh
Thermal correction to Energy
0.419428
Eh
Thermal correction to Enthalpy
0.420372
Eh
Thermal correction to Gibbs Free Energy
0.345066
Eh
Sum of electronic and zero-point Energies
-1399.997738
Eh
Sum of electronic and thermal Energies
-1399.976060
Eh
Sum of electronic and thermal Enthalpies
-1399.975116
Eh
Sum of electronic and thermal Free Energies
-1400.050422
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2232
26.7996
33.2691
42.0917
69.8531
78.1507
94.7777
100.4011
124.5724
139.7444
155.3426
185.0989
206.7592
234.5957
243.9285
269.4574
274.5469
290.9745
309.9468
322.0713
327.0766
348.8278
386.9027
393.3746
413.9938
419.3542
430.5185
447.5277
474.1744
523.3097
541.2357
572.2204
620.2133
643.9630
652.2939
677.3612
680.4857
693.0279
727.9094
746.4231
766.8771
810.4694
824.6340
837.6119
854.5433
861.7491
886.1163
890.1395
908.6021
909.3498
926.2763
937.6732
946.8940
957.7817
967.9150
971.6952
987.6138
991.6598
1013.1131
1022.0308
1025.4180
1037.5373
1074.1157
1083.1045
1090.6367
1092.1169
1106.8443
1125.2818
1134.4233
1137.5034
1162.8913
1173.5990
1202.8601
1204.0255
1209.6129
1226.6692
1231.5723
1237.0851
1246.9780
1285.9320
1303.0605
1310.0414
1316.4138
1319.3792
1328.5444
1335.2488
1342.4057
1347.2393
1355.2213
1372.9647
1377.0124
1381.8651
1392.2445
1395.8872
1407.1822
1409.3527
1422.6425
1431.6447
1471.8139
1476.1723
1477.6630
1481.7687
1483.1301
1486.1292
1487.9289
1494.3714
1496.9558
1514.9938
1536.2679
1610.8769
1626.6030
3009.6198
3010.6611
3023.8573
3027.1565
3031.8079
3035.3470
3040.4653
3049.2197
3070.7952
3076.3803
3077.2589
3083.6649
3088.2932
3093.8699
3095.9034
3117.8251
3147.5291
3168.9929
3173.5240
3198.0579
3200.9866
3260.3316
3274.7685
3741.2827
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39548863
Eh
Energy
Value
Units
HF
-1400.3954886
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39548863
Eh
Energy
Value
Units
HF
-1400.3954886
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.45987495
Eh
Energy
Value
Units
HF
-1400.459875
Eh
Report data
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