GENERAL INFO
Title:
propiconazole_RR_CONF80_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202549
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:
-1817.24282473
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24282473
Eh
Zero-point correction
0.307082
Eh
Thermal correction to Energy
0.327278
Eh
Thermal correction to Enthalpy
0.328222
Eh
Thermal correction to Gibbs Free Energy
0.255631
Eh
Sum of electronic and zero-point Energies
-1816.935743
Eh
Sum of electronic and thermal Energies
-1816.915547
Eh
Sum of electronic and thermal Enthalpies
-1816.914603
Eh
Sum of electronic and thermal Free Energies
-1816.987193
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1140
30.3062
38.2187
45.7605
55.8112
73.5599
96.8323
112.3935
138.5489
147.0348
168.0694
175.2399
187.2816
207.7076
232.3936
261.8124
278.1214
292.5851
324.4908
369.5398
371.0819
395.0000
403.6296
421.2724
460.3248
482.5774
507.1818
517.1276
576.3210
641.8778
676.3363
681.2405
692.8586
723.0326
735.2460
754.3999
764.5663
803.8138
812.1568
844.7223
859.5218
860.8474
879.8964
883.8968
886.7435
897.2196
928.0608
972.2602
977.4832
983.5378
988.7094
1007.1745
1020.6782
1040.1625
1059.7602
1068.2803
1077.5814
1083.3195
1121.7939
1133.5010
1152.7617
1157.9896
1164.1548
1179.1096
1206.8624
1225.5973
1229.6439
1246.1702
1260.4516
1290.3764
1301.4539
1304.8367
1307.2506
1332.9504
1349.5401
1360.6739
1376.0196
1380.8393
1387.1645
1392.9683
1407.5936
1413.7225
1421.9248
1452.9591
1473.6133
1492.0080
1495.0258
1496.6882
1504.7439
1509.9984
1528.1260
1538.9950
1590.7579
1622.6975
3014.1196
3021.6056
3026.0535
3044.1744
3047.1380
3064.4850
3083.6469
3086.9343
3093.9387
3097.1660
3111.3043
3155.7901
3199.1702
3213.6371
3215.0825
3245.6701
3261.6743
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24282473
Eh
Energy
Value
Units
HF
-1817.2428247
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24282473
Eh
Energy
Value
Units
HF
-1817.2428247
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31516411
Eh
Energy
Value
Units
HF
-1817.3151641
Eh
Report data
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