GENERAL INFO

Title: 000107129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1306.43914175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6946 -2.1180 0.6533 2.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9952 -86.5740 -79.5595 -6.1003 1.4602 -3.3642

JOB |

Energies

Energy Value Units
SCF Done: -1306.43912945 Eh
Zero-point correction 0.168019 Eh
Thermal correction to Energy 0.179620 Eh
Thermal correction to Enthalpy 0.180564 Eh
Thermal correction to Gibbs Free Energy 0.129551 Eh
Sum of electronic and zero-point Energies -1306.271111 Eh
Sum of electronic and thermal Energies -1306.259510 Eh
Sum of electronic and thermal Enthalpies -1306.258566 Eh
Sum of electronic and thermal Free Energies -1306.309578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8610 -2.0002 0.5648 2.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9246 -85.2336 -79.3155 -4.5667 0.5654 -3.9005

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