GENERAL INFO

Title: 000275871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl4
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: -2376.26922404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1616 0.0001 0.0001 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1896 -125.6922 -134.7831 -0.0001 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2376.26922404 Eh
Zero-point correction 0.152882 Eh
Thermal correction to Energy 0.167704 Eh
Thermal correction to Enthalpy 0.168648 Eh
Thermal correction to Gibbs Free Energy 0.109831 Eh
Sum of electronic and zero-point Energies -2376.116342 Eh
Sum of electronic and thermal Energies -2376.101520 Eh
Sum of electronic and thermal Enthalpies -2376.100576 Eh
Sum of electronic and thermal Free Energies -2376.159393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1616 0.0000 0.0001 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1345 -125.6922 -134.7831 0.0000 0.0005 0.0002

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