GENERAL INFO

Title: 000074869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41788
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: -1227.95158580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8240 -1.4278 0.0732 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3954 -66.0138 -76.3370 1.9907 -0.1972 -0.6421

JOB |

Energies

Energy Value Units
SCF Done: -1227.95159005 Eh
Zero-point correction 0.111898 Eh
Thermal correction to Energy 0.121250 Eh
Thermal correction to Enthalpy 0.122194 Eh
Thermal correction to Gibbs Free Energy 0.076169 Eh
Sum of electronic and zero-point Energies -1227.839692 Eh
Sum of electronic and thermal Energies -1227.830340 Eh
Sum of electronic and thermal Enthalpies -1227.829396 Eh
Sum of electronic and thermal Free Energies -1227.875421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8789 -1.3157 -0.0012 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3940 -65.3572 -76.3773 -0.5465 0.0085 0.0281

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