GENERAL INFO

Title: 000015447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1074.50581985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.9755 0.0000 2.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6572 -47.2633 -50.8964 0.0001 -2.1135 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1074.50584049 Eh
Zero-point correction 0.065042 Eh
Thermal correction to Energy 0.071747 Eh
Thermal correction to Enthalpy 0.072691 Eh
Thermal correction to Gibbs Free Energy 0.033188 Eh
Sum of electronic and zero-point Energies -1074.440799 Eh
Sum of electronic and thermal Energies -1074.434093 Eh
Sum of electronic and thermal Enthalpies -1074.433149 Eh
Sum of electronic and thermal Free Energies -1074.472653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9758 0.0000 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4763 -45.1727 -50.0769 0.0000 -2.6963 0.0000

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