GENERAL INFO

Title: 000108746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1153.02244364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3209 -0.7615 -0.0644 3.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1562 -59.6336 -64.4120 -0.1120 -0.0244 -0.1393

JOB |

Energies

Energy Value Units
SCF Done: -1153.02243559 Eh
Zero-point correction 0.120396 Eh
Thermal correction to Energy 0.130401 Eh
Thermal correction to Enthalpy 0.131345 Eh
Thermal correction to Gibbs Free Energy 0.083630 Eh
Sum of electronic and zero-point Energies -1152.902039 Eh
Sum of electronic and thermal Energies -1152.892035 Eh
Sum of electronic and thermal Enthalpies -1152.891090 Eh
Sum of electronic and thermal Free Energies -1152.938805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3423 -0.6641 0.0009 3.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2831 -59.5416 -64.4133 0.5567 -0.0047 0.0023

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