GENERAL INFO

Title: 000090692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1303.12957008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8319 0.1237 -2.5576 2.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5267 -68.2056 -81.9777 0.2768 -4.8216 0.6280

JOB |

Energies

Energy Value Units
SCF Done: -1303.12958046 Eh
Zero-point correction 0.116352 Eh
Thermal correction to Energy 0.126825 Eh
Thermal correction to Enthalpy 0.127769 Eh
Thermal correction to Gibbs Free Energy 0.076425 Eh
Sum of electronic and zero-point Energies -1303.013228 Eh
Sum of electronic and thermal Energies -1303.002756 Eh
Sum of electronic and thermal Enthalpies -1303.001812 Eh
Sum of electronic and thermal Free Energies -1303.053156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 0.0452 -2.5931 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0013 -68.1798 -82.3048 0.0789 -5.1937 0.2005

Report data Creative Commons License
This HTML file Creative Commons License