GENERAL INFO

Title: 000011906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 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: -1189.92454256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9459 -1.1175 1.5443 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6589 -63.7312 -68.4620 0.3263 6.2732 -2.5092

JOB |

Energies

Energy Value Units
SCF Done: -1189.92450898 Eh
Zero-point correction 0.108006 Eh
Thermal correction to Energy 0.116281 Eh
Thermal correction to Enthalpy 0.117225 Eh
Thermal correction to Gibbs Free Energy 0.073118 Eh
Sum of electronic and zero-point Energies -1189.816503 Eh
Sum of electronic and thermal Energies -1189.808228 Eh
Sum of electronic and thermal Enthalpies -1189.807284 Eh
Sum of electronic and thermal Free Energies -1189.851391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8862 -1.3922 1.4293 3.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0544 -63.2965 -67.1113 1.8981 5.8431 -2.3059

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