GENERAL INFO

Title: 000063089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.52129101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4101 1.0329 -0.0008 1.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8247 -134.1798 -134.3472 10.2921 -0.0070 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2759.52137285 Eh
Zero-point correction 0.129591 Eh
Thermal correction to Energy 0.145364 Eh
Thermal correction to Enthalpy 0.146308 Eh
Thermal correction to Gibbs Free Energy 0.083903 Eh
Sum of electronic and zero-point Energies -2759.391782 Eh
Sum of electronic and thermal Energies -2759.376009 Eh
Sum of electronic and thermal Enthalpies -2759.375065 Eh
Sum of electronic and thermal Free Energies -2759.437470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5914 0.7229 0.0000 1.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3507 -128.9788 -134.3450 14.0886 -0.0003 -0.0001

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