GENERAL INFO

Title: 000016311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10812
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: -1304.08685190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 3.7034 -0.0003 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8224 -81.1956 -87.4347 0.0024 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1304.08685190 Eh
Zero-point correction 0.125670 Eh
Thermal correction to Energy 0.135216 Eh
Thermal correction to Enthalpy 0.136160 Eh
Thermal correction to Gibbs Free Energy 0.089646 Eh
Sum of electronic and zero-point Energies -1303.961182 Eh
Sum of electronic and thermal Energies -1303.951636 Eh
Sum of electronic and thermal Enthalpies -1303.950692 Eh
Sum of electronic and thermal Free Energies -1303.997206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7034 0.0003 0.0003 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3201 -70.8224 -87.4347 0.0006 -0.0006 -0.0001

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