GENERAL INFO

Title: 000013636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9876
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: -2144.55499950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 0.1159 0.0000 1.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3310 -85.1543 -91.4233 -5.1548 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2144.55499956 Eh
Zero-point correction 0.063925 Eh
Thermal correction to Energy 0.074570 Eh
Thermal correction to Enthalpy 0.075514 Eh
Thermal correction to Gibbs Free Energy 0.026239 Eh
Sum of electronic and zero-point Energies -2144.491074 Eh
Sum of electronic and thermal Energies -2144.480430 Eh
Sum of electronic and thermal Enthalpies -2144.479486 Eh
Sum of electronic and thermal Free Energies -2144.528761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 0.1161 0.0000 1.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3720 -85.1400 -91.4233 -5.2375 -0.0001 0.0001

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