GENERAL INFO

Title: 000016366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10727
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: -1304.10097475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5961 -70.6169 -87.3637 -4.5441 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1304.10091103 Eh
Zero-point correction 0.125611 Eh
Thermal correction to Energy 0.135180 Eh
Thermal correction to Enthalpy 0.136124 Eh
Thermal correction to Gibbs Free Energy 0.089751 Eh
Sum of electronic and zero-point Energies -1303.975300 Eh
Sum of electronic and thermal Energies -1303.965731 Eh
Sum of electronic and thermal Enthalpies -1303.964787 Eh
Sum of electronic and thermal Free Energies -1304.011160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0727 -70.1468 -87.3631 3.0225 0.0001 0.0002

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