GENERAL INFO

Title: 000086920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 2
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: -1378.26648077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3230 4.1680 -0.0001 4.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3104 -84.4001 -84.0325 -3.5714 0.0014 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1378.26647058 Eh
Zero-point correction 0.119583 Eh
Thermal correction to Energy 0.131216 Eh
Thermal correction to Enthalpy 0.132161 Eh
Thermal correction to Gibbs Free Energy 0.081171 Eh
Sum of electronic and zero-point Energies -1378.146888 Eh
Sum of electronic and thermal Energies -1378.135254 Eh
Sum of electronic and thermal Enthalpies -1378.134310 Eh
Sum of electronic and thermal Free Energies -1378.185299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1978 4.1757 -0.0001 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2291 -85.0231 -84.0325 -5.0138 0.0014 0.0008

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