GENERAL INFO

Title: 000040485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 8
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: -4137.63230872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2510 0.0009 -2.3714 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1358 -171.2694 -163.3493 0.0018 -4.7804 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -4137.63229452 Eh
Zero-point correction 0.100762 Eh
Thermal correction to Energy 0.120425 Eh
Thermal correction to Enthalpy 0.121369 Eh
Thermal correction to Gibbs Free Energy 0.048867 Eh
Sum of electronic and zero-point Energies -4137.531533 Eh
Sum of electronic and thermal Energies -4137.511869 Eh
Sum of electronic and thermal Enthalpies -4137.510925 Eh
Sum of electronic and thermal Free Energies -4137.583428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 0.0005 -2.3636 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4502 -171.2692 -162.3247 0.0010 -4.6422 -0.0019

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