GENERAL INFO

Title: 000284991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2
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: -1337.32680243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4419 -1.2071 0.2689 9.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9573 -80.8221 -85.6206 0.3924 -0.2639 0.2742

JOB |

Energies

Energy Value Units
SCF Done: -1337.32684232 Eh
Zero-point correction 0.122082 Eh
Thermal correction to Energy 0.133858 Eh
Thermal correction to Enthalpy 0.134802 Eh
Thermal correction to Gibbs Free Energy 0.083648 Eh
Sum of electronic and zero-point Energies -1337.204760 Eh
Sum of electronic and thermal Energies -1337.192984 Eh
Sum of electronic and thermal Enthalpies -1337.192040 Eh
Sum of electronic and thermal Free Energies -1337.243194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1794 -2.5347 0.0003 9.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0672 -80.6201 -85.6541 0.5514 -0.0406 -0.0086

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