GENERAL INFO

Title: 000281976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2
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: -1231.58575865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5952 -70.9592 -70.9739 0.0001 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1231.58575874 Eh
Zero-point correction 0.183748 Eh
Thermal correction to Energy 0.193313 Eh
Thermal correction to Enthalpy 0.194257 Eh
Thermal correction to Gibbs Free Energy 0.148692 Eh
Sum of electronic and zero-point Energies -1231.402011 Eh
Sum of electronic and thermal Energies -1231.392446 Eh
Sum of electronic and thermal Enthalpies -1231.391502 Eh
Sum of electronic and thermal Free Energies -1231.437067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5952 -70.9592 -70.9739 0.0000 0.0000 -0.0001

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