GENERAL INFO

Title: 000262265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2O2
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: -1569.74520481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9988 1.8353 0.6512 2.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4788 -112.3494 -115.2966 7.2312 1.6770 1.0614

JOB |

Energies

Energy Value Units
SCF Done: -1569.74525519 Eh
Zero-point correction 0.172139 Eh
Thermal correction to Energy 0.186820 Eh
Thermal correction to Enthalpy 0.187764 Eh
Thermal correction to Gibbs Free Energy 0.127780 Eh
Sum of electronic and zero-point Energies -1569.573116 Eh
Sum of electronic and thermal Energies -1569.558435 Eh
Sum of electronic and thermal Enthalpies -1569.557491 Eh
Sum of electronic and thermal Free Energies -1569.617476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1209 1.8133 0.0283 2.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8582 -110.9862 -115.6543 8.1612 -0.0541 0.0695

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