GENERAL INFO

Title: 000016468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1227.95367523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1754 -1.7111 -0.3881 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8808 -67.5828 -75.9593 2.2780 0.4923 1.9183

JOB |

Energies

Energy Value Units
SCF Done: -1227.95366180 Eh
Zero-point correction 0.111830 Eh
Thermal correction to Energy 0.121267 Eh
Thermal correction to Enthalpy 0.122211 Eh
Thermal correction to Gibbs Free Energy 0.075398 Eh
Sum of electronic and zero-point Energies -1227.841832 Eh
Sum of electronic and thermal Energies -1227.832395 Eh
Sum of electronic and thermal Enthalpies -1227.831451 Eh
Sum of electronic and thermal Free Energies -1227.878264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0130 -1.8531 0.0007 2.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7523 -65.5816 -76.3769 -2.6635 0.0034 0.0050

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