GENERAL INFO

Title: 000158293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 4
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: -2032.49318386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0162 0.4675 -2.2099 2.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7759 -79.5809 -80.8532 0.1778 -2.9239 -0.1669

JOB |

Energies

Energy Value Units
SCF Done: -2032.49315548 Eh
Zero-point correction 0.075287 Eh
Thermal correction to Energy 0.085338 Eh
Thermal correction to Enthalpy 0.086283 Eh
Thermal correction to Gibbs Free Energy 0.037821 Eh
Sum of electronic and zero-point Energies -2032.417868 Eh
Sum of electronic and thermal Energies -2032.407817 Eh
Sum of electronic and thermal Enthalpies -2032.406873 Eh
Sum of electronic and thermal Free Energies -2032.455335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7445 -0.6720 2.2648 2.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1455 -79.5001 -79.3162 -0.6462 3.8929 -0.3254

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