GENERAL INFO

Title: 000012275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1229.18245333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.9333 -3.1845 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8921 -71.7971 -73.7388 0.0004 0.0003 7.1016

JOB |

Energies

Energy Value Units
SCF Done: -1229.18241319 Eh
Zero-point correction 0.136186 Eh
Thermal correction to Energy 0.145948 Eh
Thermal correction to Enthalpy 0.146893 Eh
Thermal correction to Gibbs Free Energy 0.098290 Eh
Sum of electronic and zero-point Energies -1229.046227 Eh
Sum of electronic and thermal Energies -1229.036465 Eh
Sum of electronic and thermal Enthalpies -1229.035521 Eh
Sum of electronic and thermal Free Energies -1229.084123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3660 2.7231 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8939 -71.3242 -71.0447 -0.0001 0.0001 -5.6688

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