GENERAL INFO

Title: 000252767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2
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: -1490.71901655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2965 -0.0520 -0.2405 3.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9163 -110.3787 -103.9258 0.0507 0.0018 1.1018

JOB |

Energies

Energy Value Units
SCF Done: -1490.71899075 Eh
Zero-point correction 0.167206 Eh
Thermal correction to Energy 0.180922 Eh
Thermal correction to Enthalpy 0.181866 Eh
Thermal correction to Gibbs Free Energy 0.124231 Eh
Sum of electronic and zero-point Energies -1490.551785 Eh
Sum of electronic and thermal Energies -1490.538069 Eh
Sum of electronic and thermal Enthalpies -1490.537124 Eh
Sum of electronic and thermal Free Energies -1490.594760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2892 -0.3279 0.0043 3.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8272 -103.7130 -110.5613 -0.6209 0.0164 -0.0451

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