GENERAL INFO

Title: 000273973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2O
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: -1565.83726746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9542 0.3725 0.0000 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9171 -106.5231 -115.9698 -2.2829 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1565.83726764 Eh
Zero-point correction 0.170097 Eh
Thermal correction to Energy 0.185288 Eh
Thermal correction to Enthalpy 0.186232 Eh
Thermal correction to Gibbs Free Energy 0.124742 Eh
Sum of electronic and zero-point Energies -1565.667171 Eh
Sum of electronic and thermal Energies -1565.651979 Eh
Sum of electronic and thermal Enthalpies -1565.651035 Eh
Sum of electronic and thermal Free Energies -1565.712526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9541 -0.3740 0.0000 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3479 -106.4378 -115.9698 -1.7029 -0.0005 0.0004

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