GENERAL INFO

Title: 000178935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1531.67930791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 -1.4896 -0.0002 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2698 -106.3241 -101.9247 -11.3086 -0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1531.67931819 Eh
Zero-point correction 0.165802 Eh
Thermal correction to Energy 0.179250 Eh
Thermal correction to Enthalpy 0.180195 Eh
Thermal correction to Gibbs Free Energy 0.125096 Eh
Sum of electronic and zero-point Energies -1531.513516 Eh
Sum of electronic and thermal Energies -1531.500068 Eh
Sum of electronic and thermal Enthalpies -1531.499124 Eh
Sum of electronic and thermal Free Energies -1531.554222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 1.4729 0.0002 1.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8221 -104.0847 -101.9246 11.0519 0.0005 -0.0004

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