GENERAL INFO

Title: 000230776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O
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: -1456.53893705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4570 -3.0278 2.5426 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2646 -90.5750 -106.7140 -4.2006 6.2944 -1.1995

JOB |

Energies

Energy Value Units
SCF Done: -1456.53894879 Eh
Zero-point correction 0.162003 Eh
Thermal correction to Energy 0.174313 Eh
Thermal correction to Enthalpy 0.175257 Eh
Thermal correction to Gibbs Free Energy 0.121698 Eh
Sum of electronic and zero-point Energies -1456.376946 Eh
Sum of electronic and thermal Energies -1456.364636 Eh
Sum of electronic and thermal Enthalpies -1456.363691 Eh
Sum of electronic and thermal Free Energies -1456.417251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4588 2.8798 -2.7083 4.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8885 -88.8814 -107.2710 2.7627 -6.5155 -2.5470

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