GENERAL INFO

Title: 000063095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44018
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: -2759.52224765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0097 1.0286 0.0010 3.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1934 -137.4065 -134.2735 0.9034 0.0019 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -2759.52224941 Eh
Zero-point correction 0.129471 Eh
Thermal correction to Energy 0.145288 Eh
Thermal correction to Enthalpy 0.146232 Eh
Thermal correction to Gibbs Free Energy 0.083302 Eh
Sum of electronic and zero-point Energies -2759.392778 Eh
Sum of electronic and thermal Energies -2759.376961 Eh
Sum of electronic and thermal Enthalpies -2759.376017 Eh
Sum of electronic and thermal Free Energies -2759.438947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9880 1.0904 0.0001 3.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4972 -137.1064 -134.2733 2.0651 0.0001 -0.0005

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