GENERAL INFO

Title: 000006899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3270
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: -1225.80871172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5392 1.9904 0.0001 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3372 -58.6875 -68.4210 -4.4516 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1225.80870931 Eh
Zero-point correction 0.083166 Eh
Thermal correction to Energy 0.091207 Eh
Thermal correction to Enthalpy 0.092151 Eh
Thermal correction to Gibbs Free Energy 0.049653 Eh
Sum of electronic and zero-point Energies -1225.725544 Eh
Sum of electronic and thermal Energies -1225.717503 Eh
Sum of electronic and thermal Enthalpies -1225.716558 Eh
Sum of electronic and thermal Free Energies -1225.759056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5244 2.0017 0.0001 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3237 -57.7450 -68.4210 -4.1582 0.0001 -0.0002

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