GENERAL INFO

Title: 000094679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1340.18612018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3665 0.0558 -1.6178 2.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7073 -69.4056 -78.9909 -10.1959 2.7206 -1.1763

JOB |

Energies

Energy Value Units
SCF Done: -1340.18609223 Eh
Zero-point correction 0.114400 Eh
Thermal correction to Energy 0.125335 Eh
Thermal correction to Enthalpy 0.126279 Eh
Thermal correction to Gibbs Free Energy 0.077005 Eh
Sum of electronic and zero-point Energies -1340.071692 Eh
Sum of electronic and thermal Energies -1340.060757 Eh
Sum of electronic and thermal Enthalpies -1340.059813 Eh
Sum of electronic and thermal Free Energies -1340.109087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4210 0.3450 1.4970 2.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6293 -66.9250 -79.2838 8.4484 2.9516 1.3499

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