GENERAL INFO

Title: 000256127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25O2P
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: -1419.68087861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8252 -0.5188 1.8561 5.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3415 -155.2431 -156.2144 0.2586 -2.3623 -2.9783

JOB |

Energies

Energy Value Units
SCF Done: -1419.68075325 Eh
Zero-point correction 0.418162 Eh
Thermal correction to Energy 0.444874 Eh
Thermal correction to Enthalpy 0.445818 Eh
Thermal correction to Gibbs Free Energy 0.358627 Eh
Sum of electronic and zero-point Energies -1419.262591 Eh
Sum of electronic and thermal Energies -1419.235880 Eh
Sum of electronic and thermal Enthalpies -1419.234935 Eh
Sum of electronic and thermal Free Energies -1419.322127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1561 0.6279 0.1086 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2721 -152.6199 -156.9749 -1.4043 3.6899 -1.7998

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