GENERAL INFO

Title: 000026693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1456.77340882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6164 -2.4012 0.3553 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3944 -87.7598 -102.1706 -8.0599 -5.3683 0.9434

JOB |

Energies

Energy Value Units
SCF Done: -1456.77344588 Eh
Zero-point correction 0.176407 Eh
Thermal correction to Energy 0.190851 Eh
Thermal correction to Enthalpy 0.191795 Eh
Thermal correction to Gibbs Free Energy 0.131731 Eh
Sum of electronic and zero-point Energies -1456.597039 Eh
Sum of electronic and thermal Energies -1456.582595 Eh
Sum of electronic and thermal Enthalpies -1456.581651 Eh
Sum of electronic and thermal Free Energies -1456.641715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7545 -2.2516 -0.2840 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7462 -89.6384 -100.6729 -7.3384 -7.2557 3.6096

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