GENERAL INFO

Title: 000178779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2
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: -1226.70277875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6609 2.7930 0.0011 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4394 -66.9983 -74.1828 4.3187 -0.0051 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1226.70275535 Eh
Zero-point correction 0.088214 Eh
Thermal correction to Energy 0.097281 Eh
Thermal correction to Enthalpy 0.098225 Eh
Thermal correction to Gibbs Free Energy 0.053264 Eh
Sum of electronic and zero-point Energies -1226.614542 Eh
Sum of electronic and thermal Energies -1226.605475 Eh
Sum of electronic and thermal Enthalpies -1226.604531 Eh
Sum of electronic and thermal Free Energies -1226.649492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1303 2.6372 0.0011 2.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1598 -63.4805 -74.1820 3.4005 -0.0054 -0.0011

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