GENERAL INFO
Title:
propiconazole_RR_CONF117_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202632
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24486035
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24486035
Eh
Zero-point correction
0.306807
Eh
Thermal correction to Energy
0.327116
Eh
Thermal correction to Enthalpy
0.328060
Eh
Thermal correction to Gibbs Free Energy
0.255503
Eh
Sum of electronic and zero-point Energies
-1816.938053
Eh
Sum of electronic and thermal Energies
-1816.917745
Eh
Sum of electronic and thermal Enthalpies
-1816.916800
Eh
Sum of electronic and thermal Free Energies
-1816.989357
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.9503
35.8185
45.8619
50.2288
65.6659
74.2216
84.2676
104.6426
107.4010
151.7710
159.5289
171.4101
196.3082
201.1342
245.2244
253.9667
258.8725
297.6956
330.9258
331.0961
374.5017
379.4270
403.2986
408.6729
461.4113
490.0432
505.4797
528.2998
575.8642
629.7605
659.0932
679.8569
681.3298
693.3586
723.2800
753.4205
758.8923
805.9413
816.1683
843.4483
857.9170
861.3386
888.3684
897.3078
905.5037
905.9779
925.1214
972.2971
981.8041
988.3549
1017.4508
1019.4099
1030.9145
1041.0242
1058.3919
1071.6451
1083.1329
1114.9146
1121.7302
1145.0573
1156.4713
1157.8472
1170.1442
1182.6668
1210.4201
1224.7877
1233.2871
1248.9212
1275.9294
1287.1796
1297.2763
1304.2812
1307.5517
1340.8140
1342.3746
1356.3919
1376.2276
1386.4882
1393.7986
1400.0246
1408.4629
1417.5121
1438.0641
1452.5681
1475.4509
1477.3691
1495.5959
1496.9771
1501.9708
1509.1728
1510.2516
1538.5955
1591.4849
1622.5919
3004.6744
3008.9282
3014.9766
3019.3872
3021.0069
3046.7068
3061.4080
3081.5750
3084.2873
3086.6934
3112.5817
3162.5838
3197.1045
3210.7801
3214.0416
3246.1420
3259.8429
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24486035
Eh
Energy
Value
Units
HF
-1817.2448604
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24486035
Eh
Energy
Value
Units
HF
-1817.2448604
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31724995
Eh
Energy
Value
Units
HF
-1817.31725
Eh
Report data
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