GENERAL INFO

Title: 000043086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -2033.77308552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.9941 -0.0019 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7132 -85.0698 -77.4968 0.0000 1.0721 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -2033.77309217 Eh
Zero-point correction 0.101396 Eh
Thermal correction to Energy 0.110266 Eh
Thermal correction to Enthalpy 0.111210 Eh
Thermal correction to Gibbs Free Energy 0.065277 Eh
Sum of electronic and zero-point Energies -2033.671696 Eh
Sum of electronic and thermal Energies -2033.662827 Eh
Sum of electronic and thermal Enthalpies -2033.661882 Eh
Sum of electronic and thermal Free Energies -2033.707815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.9940 -0.0021 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7463 -84.5491 -77.4636 0.0000 -0.7805 0.0022

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