GENERAL INFO

Title: 000015769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1304.09915629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7812 0.0002 -0.0002 0.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1250 -85.9773 -87.3961 0.0029 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1304.09915629 Eh
Zero-point correction 0.125906 Eh
Thermal correction to Energy 0.135421 Eh
Thermal correction to Enthalpy 0.136365 Eh
Thermal correction to Gibbs Free Energy 0.090252 Eh
Sum of electronic and zero-point Energies -1303.973251 Eh
Sum of electronic and thermal Energies -1303.963735 Eh
Sum of electronic and thermal Enthalpies -1303.962791 Eh
Sum of electronic and thermal Free Energies -1304.008905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.7812 0.0002 0.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9773 -68.8141 -87.3961 0.0000 -0.0001 0.0002

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