GENERAL INFO

Title: 000157586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1456.53562608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3170 -0.0004 -1.5765 2.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5895 -106.4458 -94.9135 -0.0037 -9.1395 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1456.53562594 Eh
Zero-point correction 0.161776 Eh
Thermal correction to Energy 0.174020 Eh
Thermal correction to Enthalpy 0.174964 Eh
Thermal correction to Gibbs Free Energy 0.122309 Eh
Sum of electronic and zero-point Energies -1456.373849 Eh
Sum of electronic and thermal Energies -1456.361606 Eh
Sum of electronic and thermal Enthalpies -1456.360662 Eh
Sum of electronic and thermal Free Energies -1456.413317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 0.0005 -1.5845 2.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6999 -106.4457 -95.0558 -0.0025 9.2042 -0.0034

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