GENERAL INFO

Title: 000093415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 O 1
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: -2834.64406301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1543 1.1364 2.6157 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7657 -136.0550 -137.3520 0.9251 2.1734 -0.1721

JOB |

Energies

Energy Value Units
SCF Done: -2834.64406490 Eh
Zero-point correction 0.133128 Eh
Thermal correction to Energy 0.149960 Eh
Thermal correction to Enthalpy 0.150904 Eh
Thermal correction to Gibbs Free Energy 0.084627 Eh
Sum of electronic and zero-point Energies -2834.510937 Eh
Sum of electronic and thermal Energies -2834.494105 Eh
Sum of electronic and thermal Enthalpies -2834.493161 Eh
Sum of electronic and thermal Free Energies -2834.559438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 -2.8031 0.2240 3.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3405 -135.8116 -136.0882 -0.9964 0.0791 -0.3051

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