GENERAL INFO

Title: 000038277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25012
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: -2759.52580675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6762 0.0029 -1.4912 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4961 -132.9759 -128.4185 -0.0008 0.3712 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -2759.52580537 Eh
Zero-point correction 0.129264 Eh
Thermal correction to Energy 0.145140 Eh
Thermal correction to Enthalpy 0.146084 Eh
Thermal correction to Gibbs Free Energy 0.082681 Eh
Sum of electronic and zero-point Energies -2759.396541 Eh
Sum of electronic and thermal Energies -2759.380666 Eh
Sum of electronic and thermal Enthalpies -2759.379722 Eh
Sum of electronic and thermal Free Energies -2759.443124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6829 0.0010 -1.4882 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5303 -132.9759 -128.0687 -0.0001 0.2935 -0.0049

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