GENERAL INFO

Title: 000095321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1416.31733656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2704 1.1253 0.7818 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1349 -92.6059 -91.9791 3.7352 2.2205 -1.0025

JOB |

Energies

Energy Value Units
SCF Done: -1416.31733918 Eh
Zero-point correction 0.125944 Eh
Thermal correction to Energy 0.138111 Eh
Thermal correction to Enthalpy 0.139055 Eh
Thermal correction to Gibbs Free Energy 0.085277 Eh
Sum of electronic and zero-point Energies -1416.191395 Eh
Sum of electronic and thermal Energies -1416.179229 Eh
Sum of electronic and thermal Enthalpies -1416.178284 Eh
Sum of electronic and thermal Free Energies -1416.232063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1048 -1.6518 -0.4522 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6518 -93.6120 -91.5620 -1.5213 -1.0830 -0.8966

Report data Creative Commons License
This HTML file Creative Commons License