GENERAL INFO

Title: 000293387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl6
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: -3105.86303618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.2060 3.1863 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7388 -124.5838 -129.3291 0.0021 -0.0007 -4.3271

JOB |

Energies

Energy Value Units
SCF Done: -3105.86310348 Eh
Zero-point correction 0.122198 Eh
Thermal correction to Energy 0.138807 Eh
Thermal correction to Enthalpy 0.139752 Eh
Thermal correction to Gibbs Free Energy 0.077537 Eh
Sum of electronic and zero-point Energies -3105.740906 Eh
Sum of electronic and thermal Energies -3105.724296 Eh
Sum of electronic and thermal Enthalpies -3105.723352 Eh
Sum of electronic and thermal Free Energies -3105.785566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.7496 3.8019 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7401 -128.3365 -123.3084 0.0024 -0.0028 -5.3359

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