GENERAL INFO

Title: 000007258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 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: -1225.80643275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5430 0.7368 0.0001 2.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7006 -57.3623 -68.3829 6.0229 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1225.80643326 Eh
Zero-point correction 0.082962 Eh
Thermal correction to Energy 0.091123 Eh
Thermal correction to Enthalpy 0.092067 Eh
Thermal correction to Gibbs Free Energy 0.049292 Eh
Sum of electronic and zero-point Energies -1225.723471 Eh
Sum of electronic and thermal Energies -1225.715310 Eh
Sum of electronic and thermal Enthalpies -1225.714366 Eh
Sum of electronic and thermal Free Energies -1225.757141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5394 0.7492 -0.0001 2.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1686 -57.4951 -68.3829 -6.0253 0.0006 -0.0004

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