GENERAL INFO

Title: 000265175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2O2
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: -1687.51081802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6391 -1.5338 -0.5765 5.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3775 -127.8065 -134.9397 -5.1836 -2.0174 0.5024

JOB |

Energies

Energy Value Units
SCF Done: -1687.51086668 Eh
Zero-point correction 0.258250 Eh
Thermal correction to Energy 0.276105 Eh
Thermal correction to Enthalpy 0.277049 Eh
Thermal correction to Gibbs Free Energy 0.210433 Eh
Sum of electronic and zero-point Energies -1687.252617 Eh
Sum of electronic and thermal Energies -1687.234762 Eh
Sum of electronic and thermal Enthalpies -1687.233818 Eh
Sum of electronic and thermal Free Energies -1687.300433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5556 -1.6679 -0.9171 5.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5499 -128.7014 -134.4578 -4.5623 -2.9027 1.7878

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