GENERAL INFO

Title: 000006028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 4 O 1
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: -2144.55426070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 -0.8564 0.0000 0.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1606 -82.8076 -91.4107 3.0299 -0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2144.55419723 Eh
Zero-point correction 0.063889 Eh
Thermal correction to Energy 0.074563 Eh
Thermal correction to Enthalpy 0.075507 Eh
Thermal correction to Gibbs Free Energy 0.026157 Eh
Sum of electronic and zero-point Energies -2144.490308 Eh
Sum of electronic and thermal Energies -2144.479635 Eh
Sum of electronic and thermal Enthalpies -2144.478690 Eh
Sum of electronic and thermal Free Energies -2144.528041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 0.9000 0.0000 0.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6776 -82.2328 -91.4111 -0.7017 0.0007 0.0009

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