GENERAL INFO

Title: 000053301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 O 4 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: -1492.69365800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7809 0.0711 0.2724 0.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1676 -152.7166 -155.0125 0.0300 -0.1083 1.3568

JOB |

Energies

Energy Value Units
SCF Done: -1492.69368786 Eh
Zero-point correction 0.393966 Eh
Thermal correction to Energy 0.420473 Eh
Thermal correction to Enthalpy 0.421417 Eh
Thermal correction to Gibbs Free Energy 0.329984 Eh
Sum of electronic and zero-point Energies -1492.299721 Eh
Sum of electronic and thermal Energies -1492.273215 Eh
Sum of electronic and thermal Enthalpies -1492.272271 Eh
Sum of electronic and thermal Free Energies -1492.363704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7834 0.0693 0.2644 0.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3236 -152.5726 -155.2025 -0.0794 -0.2236 1.2231

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