GENERAL INFO

Title: 000016619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1304.10090072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0748 -0.0003 2.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8457 -73.1447 -87.3666 -0.0003 0.0000 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1304.10090072 Eh
Zero-point correction 0.125592 Eh
Thermal correction to Energy 0.135157 Eh
Thermal correction to Enthalpy 0.136102 Eh
Thermal correction to Gibbs Free Energy 0.089717 Eh
Sum of electronic and zero-point Energies -1303.975309 Eh
Sum of electronic and thermal Energies -1303.965743 Eh
Sum of electronic and thermal Enthalpies -1303.964799 Eh
Sum of electronic and thermal Free Energies -1304.011184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0748 0.0003 2.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8457 -72.0979 -87.3666 0.0000 0.0000 -0.0016

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