GENERAL INFO

Title: 000176553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 O 3 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: -1417.55879202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 2.0609 -4.1876 4.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4249 -152.3726 -154.0782 0.0038 -0.0016 1.1684

JOB |

Energies

Energy Value Units
SCF Done: -1417.55870715 Eh
Zero-point correction 0.390425 Eh
Thermal correction to Energy 0.415065 Eh
Thermal correction to Enthalpy 0.416009 Eh
Thermal correction to Gibbs Free Energy 0.332220 Eh
Sum of electronic and zero-point Energies -1417.168282 Eh
Sum of electronic and thermal Energies -1417.143642 Eh
Sum of electronic and thermal Enthalpies -1417.142698 Eh
Sum of electronic and thermal Free Energies -1417.226488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 2.5227 3.9255 4.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4224 -152.3785 -153.6643 -0.0061 -0.0028 -1.0667

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