GENERAL INFO
Title:
propiconazole_RR_CONF7_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202556
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:
-1817.24400832
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24400832
Eh
Zero-point correction
0.307006
Eh
Thermal correction to Energy
0.327284
Eh
Thermal correction to Enthalpy
0.328228
Eh
Thermal correction to Gibbs Free Energy
0.255184
Eh
Sum of electronic and zero-point Energies
-1816.937002
Eh
Sum of electronic and thermal Energies
-1816.916724
Eh
Sum of electronic and thermal Enthalpies
-1816.915780
Eh
Sum of electronic and thermal Free Energies
-1816.988824
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7869
27.7810
38.2308
42.9073
56.6427
73.4623
92.1267
104.4114
133.8137
154.9611
163.1881
167.9068
173.3618
206.5333
235.3014
253.4877
280.9062
293.5857
332.8733
342.6157
352.9200
403.3736
406.3686
441.9722
463.7624
477.8883
511.5046
534.4795
568.4579
631.9964
666.8163
686.1059
692.2682
710.6158
740.3208
756.5329
765.4751
782.1716
817.6566
840.7239
857.4135
860.6558
882.4046
887.1975
899.1345
902.7237
921.9168
972.7830
986.8262
1003.1353
1011.5446
1018.6359
1034.1001
1041.5615
1055.6183
1061.3715
1090.6914
1092.9894
1122.3640
1137.1927
1158.4170
1164.4594
1176.3186
1183.5489
1205.8784
1225.2595
1241.5771
1250.0621
1272.9813
1289.5682
1302.2185
1306.4510
1308.1145
1333.2256
1340.8137
1355.7401
1368.3252
1379.4814
1389.9703
1394.6586
1407.3275
1414.6593
1419.0190
1452.9576
1480.4018
1493.0646
1496.7683
1498.2174
1501.4174
1510.4073
1522.7619
1540.3375
1593.0241
1623.2450
3002.5369
3016.4247
3019.4483
3024.1198
3028.6592
3041.6830
3071.4803
3084.5705
3088.7981
3090.8107
3111.0484
3165.6020
3196.8377
3210.6265
3214.5174
3247.2243
3258.5051
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24400832
Eh
Energy
Value
Units
HF
-1817.2440083
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24400832
Eh
Energy
Value
Units
HF
-1817.2440083
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31635866
Eh
Energy
Value
Units
HF
-1817.3163587
Eh
Report data
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