GENERAL INFO
Title:
triticonazole_Z_CONF21_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200978
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.85002556
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002556
Eh
Zero-point correction
0.344898
Eh
Thermal correction to Energy
0.364969
Eh
Thermal correction to Enthalpy
0.365913
Eh
Thermal correction to Gibbs Free Energy
0.294872
Eh
Sum of electronic and zero-point Energies
-1359.505127
Eh
Sum of electronic and thermal Energies
-1359.485056
Eh
Sum of electronic and thermal Enthalpies
-1359.484112
Eh
Sum of electronic and thermal Free Energies
-1359.555154
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5041
26.9613
49.7855
66.2515
73.1176
90.5922
103.1214
143.4062
160.3271
176.1922
206.7454
223.7163
239.7554
250.8643
268.1284
295.8044
320.6859
330.3762
337.4303
341.4748
364.6105
380.0219
408.2850
420.5544
428.0852
431.0086
486.3326
522.8964
532.9565
572.0542
604.1358
630.5811
650.0457
662.2950
684.5510
691.5101
726.3154
732.3500
768.5522
801.4868
827.1117
830.8514
838.3957
866.3736
878.9158
897.4744
908.3085
916.5129
939.2750
949.3165
962.4218
967.6713
983.3199
987.6289
993.3132
1015.8217
1020.5578
1021.2876
1029.6838
1060.2195
1089.6798
1095.4108
1134.1128
1137.5358
1144.4003
1152.6823
1188.8508
1208.6336
1212.1008
1227.6036
1234.1574
1242.0904
1246.5232
1280.3698
1288.7554
1309.1482
1317.6330
1324.9236
1331.9773
1341.6445
1355.6689
1386.7534
1400.5060
1402.0323
1409.9003
1422.0833
1437.4919
1461.8466
1465.1527
1479.4636
1481.1400
1486.9058
1496.8291
1503.8685
1507.3519
1517.6548
1532.1595
1597.1893
1624.3040
1708.4056
3012.7823
3027.0046
3029.0126
3043.1503
3058.2122
3071.5270
3081.7826
3084.3782
3090.6944
3094.1985
3097.7769
3150.5914
3153.3650
3170.3344
3193.2888
3197.1670
3231.7120
3246.8132
3271.0797
3789.6524
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002556
Eh
Energy
Value
Units
HF
-1359.8500256
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002556
Eh
Energy
Value
Units
HF
-1359.8500256
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91370428
Eh
Energy
Value
Units
HF
-1359.9137043
Eh
Report data
This HTML file