GENERAL INFO

Title: 000278827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174767
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: -1528.84512833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 0.2379 -3.1428 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9727 -117.0268 -109.1588 -1.1876 -4.0088 -0.6125

JOB |

Energies

Energy Value Units
SCF Done: -1528.84512712 Eh
Zero-point correction 0.176309 Eh
Thermal correction to Energy 0.189719 Eh
Thermal correction to Enthalpy 0.190663 Eh
Thermal correction to Gibbs Free Energy 0.134726 Eh
Sum of electronic and zero-point Energies -1528.668818 Eh
Sum of electronic and thermal Energies -1528.655408 Eh
Sum of electronic and thermal Enthalpies -1528.654464 Eh
Sum of electronic and thermal Free Energies -1528.710401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6566 3.0883 0.0199 3.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7844 -107.6049 -117.1709 4.5271 -0.0453 0.0598

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