GENERAL INFO

Title: 000286665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23O2P
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: -1342.37820876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5702 -1.3239 -3.0765 3.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2050 -139.4038 -155.6771 0.2283 6.9784 -2.2884

JOB |

Energies

Energy Value Units
SCF Done: -1342.37829412 Eh
Zero-point correction 0.388408 Eh
Thermal correction to Energy 0.411933 Eh
Thermal correction to Enthalpy 0.412877 Eh
Thermal correction to Gibbs Free Energy 0.332807 Eh
Sum of electronic and zero-point Energies -1341.989886 Eh
Sum of electronic and thermal Energies -1341.966361 Eh
Sum of electronic and thermal Enthalpies -1341.965417 Eh
Sum of electronic and thermal Free Energies -1342.045487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7617 -0.6889 -3.2392 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3984 -139.5002 -154.6695 1.5614 6.8573 -3.0168

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