GENERAL INFO
Title:
propiconazole_RR_CONF89_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202437
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.27245902
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27245902
Eh
Zero-point correction
0.306466
Eh
Thermal correction to Energy
0.326801
Eh
Thermal correction to Enthalpy
0.327745
Eh
Thermal correction to Gibbs Free Energy
0.254590
Eh
Sum of electronic and zero-point Energies
-1816.965993
Eh
Sum of electronic and thermal Energies
-1816.945658
Eh
Sum of electronic and thermal Enthalpies
-1816.944714
Eh
Sum of electronic and thermal Free Energies
-1817.017869
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9108
30.7534
46.4643
53.9396
62.4519
75.6990
87.6462
105.0016
138.2575
140.1499
152.2899
170.2402
181.4416
203.1476
240.2082
251.9010
270.2134
295.1292
318.9359
343.2176
360.8886
393.2764
401.0700
419.8689
461.8621
493.4605
504.4095
531.4680
577.1771
640.0768
657.6611
673.2455
679.2579
691.7791
716.4982
745.7216
760.7504
793.7298
819.8092
843.0417
864.9084
877.4060
883.4046
888.1264
904.1904
909.5733
921.3065
946.4695
977.9721
988.5143
995.1738
1022.4372
1028.3231
1037.5186
1056.8486
1062.7042
1074.1656
1102.7910
1116.8800
1142.5052
1150.9839
1163.4386
1171.1104
1180.2996
1210.0460
1226.6747
1233.0270
1244.2135
1271.2190
1288.1492
1289.0529
1304.8321
1307.8066
1326.9916
1337.6706
1355.2518
1371.5475
1388.7619
1397.2792
1403.4977
1407.0822
1408.5471
1424.4775
1462.7731
1474.7070
1477.2275
1485.2779
1485.4736
1493.0400
1498.3021
1503.1890
1532.8783
1591.9654
1619.2222
3008.5789
3013.2865
3016.3676
3020.5438
3027.1107
3033.4724
3064.0978
3076.5964
3079.3190
3107.3563
3135.5168
3164.7775
3200.5989
3212.8060
3215.2279
3247.6780
3265.3627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27245902
Eh
Energy
Value
Units
HF
-1817.272459
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27245902
Eh
Energy
Value
Units
HF
-1817.272459
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34338122
Eh
Energy
Value
Units
HF
-1817.3433812
Eh
Report data
This HTML file