GENERAL INFO
Title:
imazalil_CONF19_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215310
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H14Cl2N2O
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:
-1647.28120687
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.28120687
Eh
Zero-point correction
0.255081
Eh
Thermal correction to Energy
0.272940
Eh
Thermal correction to Enthalpy
0.273884
Eh
Thermal correction to Gibbs Free Energy
0.206011
Eh
Sum of electronic and zero-point Energies
-1647.026126
Eh
Sum of electronic and thermal Energies
-1647.008267
Eh
Sum of electronic and thermal Enthalpies
-1647.007323
Eh
Sum of electronic and thermal Free Energies
-1647.075195
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0268
31.5363
40.3719
42.9776
62.8391
74.1281
90.0239
124.6751
148.0173
169.3379
173.7226
196.8725
207.9344
272.9595
286.7748
332.1798
374.0575
396.4116
404.1252
426.8915
448.5935
466.9506
542.5089
567.1187
602.1343
637.8559
653.9540
655.3990
674.4756
695.5642
729.1163
730.2773
799.8748
824.9199
837.5196
859.6094
867.3806
881.3189
919.0024
927.3306
946.0931
963.1313
984.3423
989.3533
1008.0230
1027.7593
1043.7397
1052.8201
1067.0346
1098.3521
1107.0254
1120.7181
1133.6901
1168.3531
1178.1232
1202.0226
1239.8587
1255.2311
1273.4511
1288.9975
1296.2439
1307.7908
1319.4852
1323.1756
1370.6415
1382.9910
1394.1989
1408.2694
1411.3661
1424.3716
1466.4808
1480.0336
1499.5768
1510.1072
1523.7179
1535.6008
1595.9014
1626.8687
1709.1284
2975.1373
3008.5301
3011.0312
3066.6286
3120.0652
3125.9671
3144.4404
3192.4551
3208.9233
3213.7302
3214.2147
3234.6031
3251.4654
3263.3771
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.28120687
Eh
Energy
Value
Units
HF
-1647.2812069
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.28120687
Eh
Energy
Value
Units
HF
-1647.2812069
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.34284304
Eh
Energy
Value
Units
HF
-1647.342843
Eh
Report data
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