GENERAL INFO
Title:
000119098
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89267
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 6 Cl 4 O 1
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:
-2375.29003635
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9117
3.6637
-0.0312
3.7755
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.3659
-112.1428
-127.2882
0.1794
2.6551
0.1421
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2375.29002602
Eh
Zero-point correction
0.143139
Eh
Thermal correction to Energy
0.158710
Eh
Thermal correction to Enthalpy
0.159654
Eh
Thermal correction to Gibbs Free Energy
0.098243
Eh
Sum of electronic and zero-point Energies
-2375.146887
Eh
Sum of electronic and thermal Energies
-2375.131316
Eh
Sum of electronic and thermal Enthalpies
-2375.130372
Eh
Sum of electronic and thermal Free Energies
-2375.191784
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.7027
40.5267
58.1578
93.1820
127.6711
171.1822
185.1960
185.8015
207.3870
211.8316
227.0379
260.1384
279.5493
331.2657
359.2595
371.4928
374.7632
430.6940
439.8321
471.5479
504.8943
530.0970
546.1748
574.9955
587.1504
635.8369
662.0488
705.8815
712.6765
722.8990
818.9038
822.7767
844.8793
858.4525
890.4391
921.0758
952.2195
1002.0003
1023.1390
1083.1207
1124.1451
1138.2788
1151.4687
1207.3553
1235.5793
1260.8632
1316.9927
1334.9905
1371.9602
1392.5214
1406.7323
1451.4692
1486.5596
1555.7491
1583.0011
1594.1966
1596.9957
3127.4861
3148.7140
3162.4863
3171.6382
3173.3576
3581.4910
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9684
-3.6491
-0.0291
3.7755
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.5363
-110.2776
-127.1930
-0.5613
-2.1810
-0.2064
Report data
This HTML file