GENERAL INFO
Title:
propiconazole_RR_CONF132_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202405
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26463417
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26463417
Eh
Zero-point correction
0.306492
Eh
Thermal correction to Energy
0.326663
Eh
Thermal correction to Enthalpy
0.327607
Eh
Thermal correction to Gibbs Free Energy
0.255653
Eh
Sum of electronic and zero-point Energies
-1816.958142
Eh
Sum of electronic and thermal Energies
-1816.937971
Eh
Sum of electronic and thermal Enthalpies
-1816.937027
Eh
Sum of electronic and thermal Free Energies
-1817.008981
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.6615
38.1388
46.6700
47.9613
59.7030
82.9245
95.9086
109.3995
115.4519
153.5931
167.9199
174.2387
201.8690
214.0994
246.2450
260.1682
280.6721
306.9284
323.5380
347.9712
373.6614
400.3270
402.4056
442.2739
461.1781
465.1192
499.9618
528.7753
573.4416
623.2516
645.8562
671.3328
676.9230
690.3571
715.2829
743.6224
787.5702
793.5770
812.1366
832.8984
846.9252
884.0447
885.5152
886.1935
903.9138
909.5436
911.3335
914.8872
977.6860
985.1989
1010.9552
1013.5558
1020.9364
1028.1277
1055.1083
1068.4192
1076.2523
1110.8200
1116.3317
1125.1248
1129.0253
1152.9438
1164.9809
1175.6871
1204.9910
1230.0601
1236.3281
1247.8219
1262.9105
1284.4681
1288.0471
1290.1006
1307.0014
1326.1897
1336.8386
1368.1106
1376.2878
1382.5162
1385.8312
1397.5131
1405.0252
1408.1036
1432.6890
1455.1250
1459.4171
1472.1616
1481.3801
1482.0272
1491.0175
1492.1524
1496.3449
1537.6734
1591.6064
1618.9410
3010.7356
3017.7180
3020.3272
3023.9065
3033.7029
3044.3831
3060.1495
3075.6358
3104.6169
3108.6721
3136.4816
3177.3724
3204.6908
3215.9784
3218.5742
3261.7248
3278.5808
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26463417
Eh
Energy
Value
Units
HF
-1817.2646342
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26463417
Eh
Energy
Value
Units
HF
-1817.2646342
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33507304
Eh
Energy
Value
Units
HF
-1817.335073
Eh
Report data
This HTML file