GENERAL INFO
Title:
prochloraz_CONF792_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214037
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H16Cl3N3O2
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:
-2276.88157194
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.88157194
Eh
Zero-point correction
0.296135
Eh
Thermal correction to Energy
0.318561
Eh
Thermal correction to Enthalpy
0.319505
Eh
Thermal correction to Gibbs Free Energy
0.240030
Eh
Sum of electronic and zero-point Energies
-2276.585437
Eh
Sum of electronic and thermal Energies
-2276.563011
Eh
Sum of electronic and thermal Enthalpies
-2276.562067
Eh
Sum of electronic and thermal Free Energies
-2276.641541
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.7430
19.6130
30.2595
34.0968
52.3000
55.3575
65.0444
74.3009
109.6461
119.3434
129.5852
170.6032
175.9288
191.8097
198.7194
205.2240
219.0261
245.1628
276.7033
289.7730
302.9179
332.6095
355.8477
373.4578
378.6050
409.6743
429.4066
436.5370
483.9705
522.6550
528.5292
561.2458
581.1041
592.0005
636.3239
665.5926
681.4455
709.6905
764.6054
766.4844
772.2299
800.9132
802.2603
836.4605
839.2366
863.5397
866.5310
872.8427
883.7884
883.9581
914.7430
916.5327
924.4413
995.4680
1026.8771
1047.3143
1054.3555
1085.4761
1097.7270
1102.7858
1107.7337
1124.8276
1142.3809
1146.3225
1201.9473
1224.7164
1226.3249
1262.8239
1280.1019
1283.7155
1286.5889
1287.5148
1301.0409
1310.0838
1321.6481
1369.3294
1384.2282
1388.8724
1408.5358
1411.2081
1415.3337
1427.9148
1452.3706
1478.6163
1486.2910
1498.5088
1499.5033
1503.7320
1508.1330
1513.5453
1521.6692
1548.0382
1580.7683
1607.5439
1752.1425
3018.2132
3021.9342
3024.9303
3041.0805
3049.8461
3059.8316
3065.5176
3090.1281
3095.8922
3135.4435
3136.6412
3217.9709
3218.4599
3238.0154
3255.9362
3279.0352
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.88157194
Eh
Energy
Value
Units
HF
-2276.8815719
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.88157194
Eh
Energy
Value
Units
HF
-2276.8815719
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.96060220
Eh
Energy
Value
Units
HF
-2276.9606022
Eh
Report data
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