GENERAL INFO

Title: 000281218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27O6P
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: -1645.35993975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7685 2.6672 0.6423 3.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1789 -176.3017 -170.1000 6.9449 -3.0352 -6.0331

JOB |

Energies

Energy Value Units
SCF Done: -1645.35993639 Eh
Zero-point correction 0.445410 Eh
Thermal correction to Energy 0.475122 Eh
Thermal correction to Enthalpy 0.476066 Eh
Thermal correction to Gibbs Free Energy 0.379578 Eh
Sum of electronic and zero-point Energies -1644.914526 Eh
Sum of electronic and thermal Energies -1644.884815 Eh
Sum of electronic and thermal Enthalpies -1644.883871 Eh
Sum of electronic and thermal Free Energies -1644.980359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6378 2.4747 1.3627 3.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8770 -174.2071 -174.1609 3.0386 3.3800 -5.8922

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