GENERAL INFO

Title: 000007209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Cl 6 O 6 P 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: -4477.71663228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8941 -2.0424 -3.4423 4.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6864 -265.5931 -256.5470 2.1856 27.3279 6.6615

JOB |

Energies

Energy Value Units
SCF Done: -4477.71648160 Eh
Zero-point correction 0.401089 Eh
Thermal correction to Energy 0.439860 Eh
Thermal correction to Enthalpy 0.440804 Eh
Thermal correction to Gibbs Free Energy 0.319775 Eh
Sum of electronic and zero-point Energies -4477.315393 Eh
Sum of electronic and thermal Energies -4477.276621 Eh
Sum of electronic and thermal Enthalpies -4477.275677 Eh
Sum of electronic and thermal Free Energies -4477.396707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9508 -2.4959 2.1648 4.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9673 -259.6144 -250.9236 -3.2631 16.7258 -13.2879

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