GENERAL INFO

Title: 000219391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2N2
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: -1489.57361470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1032 0.0000 1.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4604 -106.3765 -108.0834 0.0003 0.0012 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1489.57361470 Eh
Zero-point correction 0.147389 Eh
Thermal correction to Energy 0.159461 Eh
Thermal correction to Enthalpy 0.160405 Eh
Thermal correction to Gibbs Free Energy 0.108065 Eh
Sum of electronic and zero-point Energies -1489.426225 Eh
Sum of electronic and thermal Energies -1489.414154 Eh
Sum of electronic and thermal Enthalpies -1489.413210 Eh
Sum of electronic and thermal Free Energies -1489.465550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1032 0.0000 1.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4604 -107.0981 -108.0834 0.0000 0.0012 0.0000

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