GENERAL INFO

Title: 000034601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1230.32337051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3089 2.7088 1.7904 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0445 -69.3068 -72.3186 -0.5296 0.9529 -3.8247

JOB |

Energies

Energy Value Units
SCF Done: -1230.32329836 Eh
Zero-point correction 0.158102 Eh
Thermal correction to Energy 0.168180 Eh
Thermal correction to Enthalpy 0.169124 Eh
Thermal correction to Gibbs Free Energy 0.121546 Eh
Sum of electronic and zero-point Energies -1230.165196 Eh
Sum of electronic and thermal Energies -1230.155119 Eh
Sum of electronic and thermal Enthalpies -1230.154175 Eh
Sum of electronic and thermal Free Energies -1230.201753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2717 2.8614 1.5421 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0872 -68.3676 -71.3541 -0.0397 0.4505 -3.3940

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