GENERAL INFO

Title: 000070670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 O 2 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: -1341.17227024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5419 0.9435 -2.4823 5.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4007 -141.9601 -144.3337 -0.7727 3.3405 -2.7022

JOB |

Energies

Energy Value Units
SCF Done: -1341.17223314 Eh
Zero-point correction 0.363700 Eh
Thermal correction to Energy 0.386742 Eh
Thermal correction to Enthalpy 0.387686 Eh
Thermal correction to Gibbs Free Energy 0.308854 Eh
Sum of electronic and zero-point Energies -1340.808533 Eh
Sum of electronic and thermal Energies -1340.785491 Eh
Sum of electronic and thermal Enthalpies -1340.784547 Eh
Sum of electronic and thermal Free Energies -1340.863379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2056 0.7554 -0.0024 5.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4626 -139.3638 -144.0013 -1.9635 3.5819 -1.7622

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