GENERAL INFO
Title:
ipconazole_RSS_CONF21_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203133
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40384611
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40384611
Eh
Zero-point correction
0.397763
Eh
Thermal correction to Energy
0.419390
Eh
Thermal correction to Enthalpy
0.420334
Eh
Thermal correction to Gibbs Free Energy
0.345615
Eh
Sum of electronic and zero-point Energies
-1400.006083
Eh
Sum of electronic and thermal Energies
-1399.984456
Eh
Sum of electronic and thermal Enthalpies
-1399.983512
Eh
Sum of electronic and thermal Free Energies
-1400.058231
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0534
32.0485
35.8916
41.3358
64.8296
71.0807
89.3494
115.8585
123.2078
150.3437
157.7986
189.7727
220.6639
224.1137
241.7611
272.4729
276.5683
291.3589
304.2362
336.2815
350.3263
366.3090
384.3554
402.2312
411.8097
418.7489
421.2332
428.4504
472.3235
501.7745
546.7028
561.7456
583.7697
613.2691
644.7038
661.5931
673.3036
693.2813
716.8480
757.7654
764.0047
820.3908
839.3510
847.7099
860.0547
869.0247
877.9348
891.6286
900.5983
921.8007
933.4855
944.9936
951.5753
963.7107
969.3829
976.5065
989.4305
1003.2543
1017.4456
1025.0377
1026.4545
1032.5491
1067.7300
1076.6399
1092.1324
1104.9362
1124.6648
1125.0019
1142.1940
1145.3453
1162.9749
1183.3922
1194.9386
1205.6894
1219.0914
1225.5553
1226.3272
1227.1778
1250.1443
1289.8560
1305.0352
1309.4818
1319.3960
1324.3878
1331.2121
1336.0111
1340.0897
1346.8109
1351.7298
1358.9801
1376.4097
1385.1033
1392.4995
1394.7000
1402.0704
1405.8139
1422.5686
1434.6322
1468.6566
1479.5475
1479.8349
1484.6448
1485.7739
1493.8557
1496.6892
1497.6983
1502.7255
1516.6339
1531.8892
1611.8308
1628.6874
2997.8264
3008.5499
3011.2170
3014.0682
3017.0886
3019.3604
3022.5378
3052.1804
3067.7012
3073.8250
3077.0720
3083.4183
3087.3052
3094.1122
3097.8198
3101.5327
3157.3303
3169.8201
3172.8735
3194.9586
3197.4827
3246.0185
3257.3703
3795.1149
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40384611
Eh
Energy
Value
Units
HF
-1400.4038461
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.40384611
Eh
Energy
Value
Units
HF
-1400.4038461
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.46858665
Eh
Energy
Value
Units
HF
-1400.4685866
Eh
Report data
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