GENERAL INFO

Title: 000016310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10816
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: -1304.10028808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7192 2.9127 0.0000 3.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4526 -77.7499 -87.3825 -0.6299 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1304.10027633 Eh
Zero-point correction 0.125739 Eh
Thermal correction to Energy 0.135274 Eh
Thermal correction to Enthalpy 0.136218 Eh
Thermal correction to Gibbs Free Energy 0.089971 Eh
Sum of electronic and zero-point Energies -1303.974537 Eh
Sum of electronic and thermal Energies -1303.965003 Eh
Sum of electronic and thermal Enthalpies -1303.964058 Eh
Sum of electronic and thermal Free Energies -1304.010305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 2.9636 0.0000 3.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6968 -75.5226 -87.3825 0.5944 0.0000 0.0000

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