GENERAL INFO

Title: 000063091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44022
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: -2759.52425195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6605 -1.0247 0.0008 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9143 -137.1999 -134.8312 -0.0224 0.0000 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -2759.52425354 Eh
Zero-point correction 0.129327 Eh
Thermal correction to Energy 0.144275 Eh
Thermal correction to Enthalpy 0.145219 Eh
Thermal correction to Gibbs Free Energy 0.085319 Eh
Sum of electronic and zero-point Energies -2759.394926 Eh
Sum of electronic and thermal Energies -2759.379979 Eh
Sum of electronic and thermal Enthalpies -2759.379035 Eh
Sum of electronic and thermal Free Energies -2759.438934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6521 1.0300 0.0004 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9546 -136.9759 -134.8312 -0.0601 0.0000 -0.0005

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