GENERAL INFO

Title: 000227568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl4O4
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: -2795.76306526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9243 -3.4658 0.7835 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7439 -182.3868 -174.0982 -0.9039 -3.2465 1.4145

JOB |

Energies

Energy Value Units
SCF Done: -2795.76301382 Eh
Zero-point correction 0.271732 Eh
Thermal correction to Energy 0.296736 Eh
Thermal correction to Enthalpy 0.297680 Eh
Thermal correction to Gibbs Free Energy 0.211131 Eh
Sum of electronic and zero-point Energies -2795.491282 Eh
Sum of electronic and thermal Energies -2795.466278 Eh
Sum of electronic and thermal Enthalpies -2795.465334 Eh
Sum of electronic and thermal Free Energies -2795.551883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2392 4.3987 -0.5345 4.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0865 -173.4026 -173.2531 -3.2812 1.9912 -3.0014

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