GENERAL INFO

Title: 000130216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1460.08152168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7369 0.4516 -1.1083 2.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8014 -97.7651 -105.0260 -14.5000 2.8340 2.1732

JOB |

Energies

Energy Value Units
SCF Done: -1460.08152244 Eh
Zero-point correction 0.227382 Eh
Thermal correction to Energy 0.242992 Eh
Thermal correction to Enthalpy 0.243936 Eh
Thermal correction to Gibbs Free Energy 0.182135 Eh
Sum of electronic and zero-point Energies -1459.854140 Eh
Sum of electronic and thermal Energies -1459.838531 Eh
Sum of electronic and thermal Enthalpies -1459.837586 Eh
Sum of electronic and thermal Free Energies -1459.899388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7063 0.3585 -1.2120 2.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0271 -97.1444 -104.8374 -13.6640 2.2383 1.8712

Report data Creative Commons License
This HTML file Creative Commons License