GENERAL INFO

Title: 000291152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl4
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: -2147.93083342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6679 -0.1955 0.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3658 -101.5313 -98.2492 -0.0003 -0.0011 0.7343

JOB |

Energies

Energy Value Units
SCF Done: -2147.93078182 Eh
Zero-point correction 0.116601 Eh
Thermal correction to Energy 0.128965 Eh
Thermal correction to Enthalpy 0.129909 Eh
Thermal correction to Gibbs Free Energy 0.074538 Eh
Sum of electronic and zero-point Energies -2147.814181 Eh
Sum of electronic and thermal Energies -2147.801817 Eh
Sum of electronic and thermal Enthalpies -2147.800873 Eh
Sum of electronic and thermal Free Energies -2147.856244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6958 0.0103 0.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3693 -101.6684 -98.1113 0.0000 -0.0010 -0.0248

Report data Creative Commons License
This HTML file Creative Commons License