GENERAL INFO

Title: 000074533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Cl 2 O 6
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: -2255.69329149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4126 -3.6863 -0.4516 5.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2902 -174.8142 -183.5179 -18.6327 -2.9074 8.8759

JOB |

Energies

Energy Value Units
SCF Done: -2255.69325647 Eh
Zero-point correction 0.331763 Eh
Thermal correction to Energy 0.360778 Eh
Thermal correction to Enthalpy 0.361722 Eh
Thermal correction to Gibbs Free Energy 0.269181 Eh
Sum of electronic and zero-point Energies -2255.361494 Eh
Sum of electronic and thermal Energies -2255.332479 Eh
Sum of electronic and thermal Enthalpies -2255.331535 Eh
Sum of electronic and thermal Free Energies -2255.424076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5688 3.3978 0.9135 5.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6371 -168.5561 -188.2355 -16.0435 -4.1793 -4.4542

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