GENERAL INFO

Title: 000006708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1606.60486810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.7653 0.0042 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6528 -130.6513 -117.6847 -0.0014 0.0002 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1606.60486810 Eh
Zero-point correction 0.156404 Eh
Thermal correction to Energy 0.169580 Eh
Thermal correction to Enthalpy 0.170524 Eh
Thermal correction to Gibbs Free Energy 0.115787 Eh
Sum of electronic and zero-point Energies -1606.448464 Eh
Sum of electronic and thermal Energies -1606.435288 Eh
Sum of electronic and thermal Enthalpies -1606.434344 Eh
Sum of electronic and thermal Free Energies -1606.489081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7653 0.0042 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6528 -128.4354 -117.6847 0.0001 -0.0001 -0.0011

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