GENERAL INFO

Title: 000157005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1340.18423794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 -1.8314 0.0002 3.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4159 -70.7771 -79.8535 -9.7177 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1340.18423941 Eh
Zero-point correction 0.114627 Eh
Thermal correction to Energy 0.125398 Eh
Thermal correction to Enthalpy 0.126342 Eh
Thermal correction to Gibbs Free Energy 0.077693 Eh
Sum of electronic and zero-point Energies -1340.069612 Eh
Sum of electronic and thermal Energies -1340.058842 Eh
Sum of electronic and thermal Enthalpies -1340.057897 Eh
Sum of electronic and thermal Free Energies -1340.106546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5865 -1.8022 0.0002 3.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7514 -70.8096 -79.8535 -10.7429 0.0006 -0.0006

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