GENERAL INFO

Title: 000006711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3422
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: -1606.60643122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2510 -124.8426 -117.6838 -19.5804 0.0000 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1606.60633759 Eh
Zero-point correction 0.156470 Eh
Thermal correction to Energy 0.170536 Eh
Thermal correction to Enthalpy 0.171480 Eh
Thermal correction to Gibbs Free Energy 0.113731 Eh
Sum of electronic and zero-point Energies -1606.449868 Eh
Sum of electronic and thermal Energies -1606.435802 Eh
Sum of electronic and thermal Enthalpies -1606.434858 Eh
Sum of electronic and thermal Free Energies -1606.492606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0951 -113.0006 -117.6813 24.8436 -0.0007 0.0024

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