GENERAL INFO

Title: 000237577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl6N2O2
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: -3328.71879546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0005 -0.0042 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0676 -152.6100 -143.4755 -11.3921 2.2666 0.5870

JOB |

Energies

Energy Value Units
SCF Done: -3328.71886831 Eh
Zero-point correction 0.161112 Eh
Thermal correction to Energy 0.180363 Eh
Thermal correction to Enthalpy 0.181307 Eh
Thermal correction to Gibbs Free Energy 0.110511 Eh
Sum of electronic and zero-point Energies -3328.557757 Eh
Sum of electronic and thermal Energies -3328.538505 Eh
Sum of electronic and thermal Enthalpies -3328.537561 Eh
Sum of electronic and thermal Free Energies -3328.608357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0005 -0.0042 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2465 -154.5067 -143.4012 -12.7389 -1.5413 -0.2844

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