GENERAL INFO

Title: 000229472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl6O4
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: -3368.43180457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0069 0.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0105 -152.2179 -142.1493 -9.8546 0.0040 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3368.43179301 Eh
Zero-point correction 0.132465 Eh
Thermal correction to Energy 0.151350 Eh
Thermal correction to Enthalpy 0.152294 Eh
Thermal correction to Gibbs Free Energy 0.081031 Eh
Sum of electronic and zero-point Energies -3368.299328 Eh
Sum of electronic and thermal Energies -3368.280443 Eh
Sum of electronic and thermal Enthalpies -3368.279499 Eh
Sum of electronic and thermal Free Energies -3368.350762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0069 0.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4855 -151.7427 -142.1493 -9.7997 0.0017 -0.0018

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