GENERAL INFO

Title: 000265855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl2O2
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: -1606.60793062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.6723 -0.0110 6.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1730 -120.5117 -117.5354 -0.0001 0.0015 -0.0410

JOB |

Energies

Energy Value Units
SCF Done: -1606.60793062 Eh
Zero-point correction 0.156654 Eh
Thermal correction to Energy 0.170832 Eh
Thermal correction to Enthalpy 0.171776 Eh
Thermal correction to Gibbs Free Energy 0.114091 Eh
Sum of electronic and zero-point Energies -1606.451277 Eh
Sum of electronic and thermal Energies -1606.437099 Eh
Sum of electronic and thermal Enthalpies -1606.436154 Eh
Sum of electronic and thermal Free Energies -1606.493839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.6723 0.0110 6.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1729 -121.5481 -117.5354 0.0001 0.0015 0.0394

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