GENERAL INFO

Title: 000185999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 1
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: -1456.53398547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6366 0.5164 0.0000 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5087 -95.1070 -96.6836 -1.0509 -0.0002 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1456.53398856 Eh
Zero-point correction 0.162162 Eh
Thermal correction to Energy 0.174314 Eh
Thermal correction to Enthalpy 0.175258 Eh
Thermal correction to Gibbs Free Energy 0.122801 Eh
Sum of electronic and zero-point Energies -1456.371826 Eh
Sum of electronic and thermal Energies -1456.359674 Eh
Sum of electronic and thermal Enthalpies -1456.358730 Eh
Sum of electronic and thermal Free Energies -1456.411188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6476 -0.4808 0.0000 1.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3683 -95.0498 -96.6837 1.6749 0.0000 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License