GENERAL INFO

Title: 000015768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11199
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: -1304.09955165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8170 -73.7354 -87.4021 -9.2152 -0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1304.09952903 Eh
Zero-point correction 0.125862 Eh
Thermal correction to Energy 0.135382 Eh
Thermal correction to Enthalpy 0.136326 Eh
Thermal correction to Gibbs Free Energy 0.090184 Eh
Sum of electronic and zero-point Energies -1303.973667 Eh
Sum of electronic and thermal Energies -1303.964147 Eh
Sum of electronic and thermal Enthalpies -1303.963203 Eh
Sum of electronic and thermal Free Energies -1304.009345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6246 -68.9304 -87.4014 4.7944 0.0004 0.0006

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