GENERAL INFO

Title: 000000065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5337
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: -1300.94379566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1954 -51.4999 -73.6907 6.7284 0.0000 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1300.94378180 Eh
Zero-point correction 0.086217 Eh
Thermal correction to Energy 0.095760 Eh
Thermal correction to Enthalpy 0.096705 Eh
Thermal correction to Gibbs Free Energy 0.051018 Eh
Sum of electronic and zero-point Energies -1300.857565 Eh
Sum of electronic and thermal Energies -1300.848021 Eh
Sum of electronic and thermal Enthalpies -1300.847077 Eh
Sum of electronic and thermal Free Energies -1300.892764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4865 -50.2096 -73.6912 0.4018 0.0002 0.0010

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