GENERAL INFO

Title: 000269018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2
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: -1528.71880599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -3.6758 0.0009 3.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4607 -98.8154 -117.0764 -0.0158 1.7150 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1528.71880354 Eh
Zero-point correction 0.172483 Eh
Thermal correction to Energy 0.186326 Eh
Thermal correction to Enthalpy 0.187271 Eh
Thermal correction to Gibbs Free Energy 0.130675 Eh
Sum of electronic and zero-point Energies -1528.546321 Eh
Sum of electronic and thermal Energies -1528.532477 Eh
Sum of electronic and thermal Enthalpies -1528.531533 Eh
Sum of electronic and thermal Free Energies -1528.588129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.6759 -0.0001 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5109 -98.1060 -117.0263 -0.0002 -1.6184 -0.0005

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