GENERAL INFO

Title: 000009454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 3 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: -2713.09882339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7287 3.2568 -5.6052 9.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3398 -159.8207 -177.6259 -7.7576 26.8588 11.9162

JOB |

Energies

Energy Value Units
SCF Done: -2713.09880196 Eh
Zero-point correction 0.261497 Eh
Thermal correction to Energy 0.287054 Eh
Thermal correction to Enthalpy 0.287998 Eh
Thermal correction to Gibbs Free Energy 0.199913 Eh
Sum of electronic and zero-point Energies -2712.837305 Eh
Sum of electronic and thermal Energies -2712.811748 Eh
Sum of electronic and thermal Enthalpies -2712.810803 Eh
Sum of electronic and thermal Free Energies -2712.898889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9477 2.9941 5.4839 9.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5514 -160.6332 -173.7738 -21.4507 -20.9591 -13.6099

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