GENERAL INFO

Title: 000097646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1193.47288488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2666 -0.0065 0.0027 3.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4708 -69.7715 -66.9512 0.0077 -0.0055 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1193.47288497 Eh
Zero-point correction 0.170202 Eh
Thermal correction to Energy 0.182177 Eh
Thermal correction to Enthalpy 0.183122 Eh
Thermal correction to Gibbs Free Energy 0.132591 Eh
Sum of electronic and zero-point Energies -1193.302683 Eh
Sum of electronic and thermal Energies -1193.290708 Eh
Sum of electronic and thermal Enthalpies -1193.289763 Eh
Sum of electronic and thermal Free Energies -1193.340294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2666 -0.0008 0.0001 3.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3085 -69.7715 -66.9512 0.0006 -0.0002 0.0008

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