GENERAL INFO

Title: 000063088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44026
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: -2759.52114197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0532 -0.0027 -0.4167 3.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9781 -132.9302 -134.2343 0.0379 6.4447 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -2759.52115006 Eh
Zero-point correction 0.129466 Eh
Thermal correction to Energy 0.144364 Eh
Thermal correction to Enthalpy 0.145308 Eh
Thermal correction to Gibbs Free Energy 0.085504 Eh
Sum of electronic and zero-point Energies -2759.391684 Eh
Sum of electronic and thermal Energies -2759.376786 Eh
Sum of electronic and thermal Enthalpies -2759.375842 Eh
Sum of electronic and thermal Free Energies -2759.435646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0360 -0.0074 0.5280 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3060 -132.9303 -133.7172 -0.0904 6.7521 0.0090

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