GENERAL INFO

Title: 000286729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2
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: -1229.17832683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0036 0.0001 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3562 -72.6915 -75.2132 -0.0001 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1229.17832683 Eh
Zero-point correction 0.134102 Eh
Thermal correction to Energy 0.144380 Eh
Thermal correction to Enthalpy 0.145324 Eh
Thermal correction to Gibbs Free Energy 0.098039 Eh
Sum of electronic and zero-point Energies -1229.044225 Eh
Sum of electronic and thermal Energies -1229.033947 Eh
Sum of electronic and thermal Enthalpies -1229.033003 Eh
Sum of electronic and thermal Free Energies -1229.080288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0036 0.0001 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3562 -70.0705 -75.2132 0.0000 -0.0003 0.0002

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