GENERAL INFO

Title: 000153537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1610.17270734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2170 3.0180 1.6588 4.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7600 -111.3453 -118.1255 15.6321 -0.2657 -2.1851

JOB |

Energies

Energy Value Units
SCF Done: -1610.17271378 Eh
Zero-point correction 0.221741 Eh
Thermal correction to Energy 0.238765 Eh
Thermal correction to Enthalpy 0.239709 Eh
Thermal correction to Gibbs Free Energy 0.174527 Eh
Sum of electronic and zero-point Energies -1609.950973 Eh
Sum of electronic and thermal Energies -1609.933949 Eh
Sum of electronic and thermal Enthalpies -1609.933005 Eh
Sum of electronic and thermal Free Energies -1609.998187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5321 3.4008 1.6925 4.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7713 -105.3340 -117.6171 11.2527 0.7586 -1.5517

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