GENERAL INFO

Title: 000016551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1155.46178957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4997 3.2797 -0.4708 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0408 -64.9576 -62.8627 -2.7915 5.3530 0.1731

JOB |

Energies

Energy Value Units
SCF Done: -1155.46177098 Eh
Zero-point correction 0.169016 Eh
Thermal correction to Energy 0.179432 Eh
Thermal correction to Enthalpy 0.180377 Eh
Thermal correction to Gibbs Free Energy 0.130522 Eh
Sum of electronic and zero-point Energies -1155.292755 Eh
Sum of electronic and thermal Energies -1155.282339 Eh
Sum of electronic and thermal Enthalpies -1155.281394 Eh
Sum of electronic and thermal Free Energies -1155.331249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4253 3.3447 0.0945 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2223 -63.4318 -62.5872 3.5742 4.4031 0.4048

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