GENERAL INFO

Title: 000093441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65155
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: -2759.51973502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9524 -0.0001 0.0005 4.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7878 -133.0814 -134.3777 0.0001 -0.0011 0.1841

JOB |

Energies

Energy Value Units
SCF Done: -2759.51976504 Eh
Zero-point correction 0.129529 Eh
Thermal correction to Energy 0.144400 Eh
Thermal correction to Enthalpy 0.145344 Eh
Thermal correction to Gibbs Free Energy 0.085783 Eh
Sum of electronic and zero-point Energies -2759.390236 Eh
Sum of electronic and thermal Energies -2759.375365 Eh
Sum of electronic and thermal Enthalpies -2759.374421 Eh
Sum of electronic and thermal Free Energies -2759.433982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9522 0.0000 0.0000 4.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9537 -133.3447 -134.1140 0.0001 -0.0003 -0.5527

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