GENERAL INFO

Title: 000088366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 O 2
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: -1300.94945279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8971 -0.0647 0.0003 1.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4216 -69.8402 -73.7003 11.6182 -0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1300.94944450 Eh
Zero-point correction 0.086439 Eh
Thermal correction to Energy 0.095838 Eh
Thermal correction to Enthalpy 0.096782 Eh
Thermal correction to Gibbs Free Energy 0.051420 Eh
Sum of electronic and zero-point Energies -1300.863006 Eh
Sum of electronic and thermal Energies -1300.853606 Eh
Sum of electronic and thermal Enthalpies -1300.852662 Eh
Sum of electronic and thermal Free Energies -1300.898025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1330 1.8935 0.0003 1.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9966 -66.2552 -73.7004 -11.7714 -0.0005 0.0008

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