GENERAL INFO

Title: 000089076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1607.76941222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 0.5846 -4.8940 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7847 -123.7959 -116.8128 6.9976 1.1605 -0.6097

JOB |

Energies

Energy Value Units
SCF Done: -1607.76940529 Eh
Zero-point correction 0.176768 Eh
Thermal correction to Energy 0.192440 Eh
Thermal correction to Enthalpy 0.193384 Eh
Thermal correction to Gibbs Free Energy 0.130633 Eh
Sum of electronic and zero-point Energies -1607.592637 Eh
Sum of electronic and thermal Energies -1607.576965 Eh
Sum of electronic and thermal Enthalpies -1607.576021 Eh
Sum of electronic and thermal Free Energies -1607.638772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 0.0079 4.9290 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6636 -119.9572 -114.8080 -13.6672 0.0168 0.0096

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