GENERAL INFO
Title:
imazalil_CONF63_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215286
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:
-1647.27964174
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.27964174
Eh
Zero-point correction
0.255192
Eh
Thermal correction to Energy
0.273012
Eh
Thermal correction to Enthalpy
0.273956
Eh
Thermal correction to Gibbs Free Energy
0.206451
Eh
Sum of electronic and zero-point Energies
-1647.024449
Eh
Sum of electronic and thermal Energies
-1647.006630
Eh
Sum of electronic and thermal Enthalpies
-1647.005686
Eh
Sum of electronic and thermal Free Energies
-1647.073190
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.2463
31.0901
41.5936
51.5764
64.2148
80.4533
96.7963
112.9608
152.8186
164.7256
173.9111
187.2590
231.1730
270.1503
320.4723
339.0095
362.4063
380.8928
397.8901
427.4943
458.4213
465.4645
523.7203
549.5790
579.1434
636.0491
664.0470
671.1666
674.4170
706.4279
731.5719
732.1434
792.9877
821.1260
839.3251
855.0497
869.3651
883.3461
886.1564
919.7542
933.6416
959.1913
976.6107
986.7312
1021.7034
1031.1272
1047.1966
1054.9061
1069.8619
1093.0126
1105.7911
1119.1407
1136.4052
1165.5835
1174.3293
1209.7802
1227.5833
1260.8968
1283.4400
1291.9950
1299.1795
1307.6488
1325.1316
1332.4817
1374.5689
1383.8234
1392.0093
1404.0446
1411.3358
1430.9190
1460.2480
1478.9684
1494.9049
1498.3092
1523.3663
1534.1399
1594.6163
1624.7865
1705.5063
2986.8776
3030.7630
3070.2506
3081.8893
3121.0803
3123.3595
3135.6191
3193.2758
3207.4489
3214.5000
3214.6270
3232.4915
3245.1156
3259.9270
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.27964174
Eh
Energy
Value
Units
HF
-1647.2796417
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.27964174
Eh
Energy
Value
Units
HF
-1647.2796417
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.34141361
Eh
Energy
Value
Units
HF
-1647.3414136
Eh
Report data
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