GENERAL INFO

Title: 000286979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2
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: -1154.21881301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7953 0.8293 -0.9206 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5089 -63.1909 -61.8805 -1.1926 1.5335 0.4464

JOB |

Energies

Energy Value Units
SCF Done: -1154.21878074 Eh
Zero-point correction 0.143886 Eh
Thermal correction to Energy 0.153780 Eh
Thermal correction to Enthalpy 0.154724 Eh
Thermal correction to Gibbs Free Energy 0.108451 Eh
Sum of electronic and zero-point Energies -1154.074894 Eh
Sum of electronic and thermal Energies -1154.065001 Eh
Sum of electronic and thermal Enthalpies -1154.064057 Eh
Sum of electronic and thermal Free Energies -1154.110330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8458 -0.8662 0.7075 3.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4118 -63.0744 -61.5884 0.6897 -0.6634 0.1105

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