GENERAL INFO

Title: 000016693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1303.11318592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1017 3.6339 -0.9010 3.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2365 -72.7967 -78.5698 8.5751 -2.4422 -0.5273

JOB |

Energies

Energy Value Units
SCF Done: -1303.11320001 Eh
Zero-point correction 0.115601 Eh
Thermal correction to Energy 0.126169 Eh
Thermal correction to Enthalpy 0.127113 Eh
Thermal correction to Gibbs Free Energy 0.077762 Eh
Sum of electronic and zero-point Energies -1302.997599 Eh
Sum of electronic and thermal Energies -1302.987031 Eh
Sum of electronic and thermal Enthalpies -1302.986087 Eh
Sum of electronic and thermal Free Energies -1303.035438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3894 -3.5782 0.7056 3.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0769 -68.9782 -79.0923 -7.8268 2.6471 0.5573

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