GENERAL INFO
Title:
propiconazole_RR_CONF17_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202601
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:
-1817.24595761
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24595761
Eh
Zero-point correction
0.306971
Eh
Thermal correction to Energy
0.327182
Eh
Thermal correction to Enthalpy
0.328126
Eh
Thermal correction to Gibbs Free Energy
0.255708
Eh
Sum of electronic and zero-point Energies
-1816.938986
Eh
Sum of electronic and thermal Energies
-1816.918775
Eh
Sum of electronic and thermal Enthalpies
-1816.917831
Eh
Sum of electronic and thermal Free Energies
-1816.990249
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6117
32.4122
43.6171
49.5517
60.8266
75.9158
89.5050
102.1505
127.5553
151.0709
166.8404
172.9651
201.6915
208.0280
239.4050
257.5604
266.4752
294.5213
325.2447
357.6394
374.7798
381.2217
403.0821
407.3069
462.5820
497.0924
512.8270
517.9622
573.7473
639.5365
675.5293
680.1517
692.6584
722.4944
740.6551
753.6527
780.1079
802.9464
812.1245
842.1382
852.2825
860.2815
885.1118
887.5787
897.1443
907.3820
926.7620
972.1970
975.7017
983.8347
990.9552
1002.9599
1020.7094
1042.4593
1056.6708
1060.0443
1077.9897
1093.6414
1121.8364
1140.1317
1158.1100
1159.3207
1168.0577
1185.4134
1206.6116
1225.4376
1231.3097
1246.9912
1271.3208
1287.2974
1290.2469
1304.9647
1307.2776
1335.2716
1339.6282
1351.1087
1371.4475
1386.3126
1388.5821
1393.1521
1407.8925
1414.6495
1418.0500
1453.3295
1473.6133
1487.1411
1496.2849
1498.1390
1501.9322
1512.4590
1524.2880
1539.2672
1590.4048
1622.6073
3009.0461
3012.2055
3015.6847
3038.2461
3045.6586
3062.0140
3075.1296
3084.9663
3087.4523
3096.3618
3106.5011
3155.0318
3199.1042
3213.4663
3214.8299
3245.6352
3261.6370
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24595761
Eh
Energy
Value
Units
HF
-1817.2459576
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24595761
Eh
Energy
Value
Units
HF
-1817.2459576
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31821873
Eh
Energy
Value
Units
HF
-1817.3182187
Eh
Report data
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