GENERAL INFO
Title:
000119322
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90207
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 5 Cl 2 F 3 N 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1859.53110394
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4251
0.0989
-2.2174
4.0814
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.5914
-124.8549
-123.0713
-0.3913
3.6671
0.0407
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1859.53110424
Eh
Zero-point correction
0.146507
Eh
Thermal correction to Energy
0.163224
Eh
Thermal correction to Enthalpy
0.164168
Eh
Thermal correction to Gibbs Free Energy
0.101147
Eh
Sum of electronic and zero-point Energies
-1859.384597
Eh
Sum of electronic and thermal Energies
-1859.367880
Eh
Sum of electronic and thermal Enthalpies
-1859.366936
Eh
Sum of electronic and thermal Free Energies
-1859.429958
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-18.5848
-13.8430
32.2005
35.0475
98.2471
107.0261
124.6801
127.4228
146.3626
165.7028
190.6221
210.4591
231.9544
272.6523
284.2686
294.7386
326.4979
333.7339
353.5459
417.0246
419.5968
438.3991
470.1817
480.9086
501.2542
510.8032
519.4172
543.2848
558.5809
611.6686
628.1480
640.1539
665.4844
705.2053
720.9678
741.6649
767.8565
804.4455
851.9792
879.6345
897.6417
916.5017
985.7412
997.6542
1038.8201
1054.3342
1058.9200
1098.1860
1181.2760
1192.2727
1202.8016
1257.9540
1288.0800
1351.7388
1357.7080
1381.3771
1400.2455
1478.6773
1533.3822
1557.3923
1590.1600
1607.2951
1646.3333
2171.9238
3178.6156
3187.5185
3229.4842
3558.9361
3696.4378
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4207
0.0818
2.2248
4.0814
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.6880
-124.8534
-123.0539
0.2969
3.2287
-0.0543
Report data
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