GENERAL INFO

Title: 000177760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104964
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: -1300.94811447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2286 -2.6360 -0.0001 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4106 -57.5852 -73.7551 4.5187 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1300.94814067 Eh
Zero-point correction 0.086695 Eh
Thermal correction to Energy 0.096022 Eh
Thermal correction to Enthalpy 0.096966 Eh
Thermal correction to Gibbs Free Energy 0.051775 Eh
Sum of electronic and zero-point Energies -1300.861446 Eh
Sum of electronic and thermal Energies -1300.852119 Eh
Sum of electronic and thermal Enthalpies -1300.851175 Eh
Sum of electronic and thermal Free Energies -1300.896366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6775 3.0166 -0.0001 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1744 -55.1979 -73.7557 1.2213 -0.0003 0.0002

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