GENERAL INFO

Title: 000270410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173021
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: -1490.74451116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9424 1.1894 0.0010 1.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0557 -116.3063 -100.6931 -5.3538 0.0010 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1490.74452524 Eh
Zero-point correction 0.167493 Eh
Thermal correction to Energy 0.180471 Eh
Thermal correction to Enthalpy 0.181415 Eh
Thermal correction to Gibbs Free Energy 0.125279 Eh
Sum of electronic and zero-point Energies -1490.577032 Eh
Sum of electronic and thermal Energies -1490.564054 Eh
Sum of electronic and thermal Enthalpies -1490.563110 Eh
Sum of electronic and thermal Free Energies -1490.619247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0630 -1.0828 0.0002 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1376 -114.7144 -100.6938 8.9797 -0.0084 0.0201

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