GENERAL INFO

Title: 000275997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H27O3P
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: -1648.25827933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9833 1.8713 0.9545 3.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4473 -187.5370 -174.6677 -17.7855 -3.8485 -2.0985

JOB |

Energies

Energy Value Units
SCF Done: -1648.25826547 Eh
Zero-point correction 0.471084 Eh
Thermal correction to Energy 0.500599 Eh
Thermal correction to Enthalpy 0.501543 Eh
Thermal correction to Gibbs Free Energy 0.405895 Eh
Sum of electronic and zero-point Energies -1647.787181 Eh
Sum of electronic and thermal Energies -1647.757666 Eh
Sum of electronic and thermal Enthalpies -1647.756722 Eh
Sum of electronic and thermal Free Energies -1647.852370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9817 1.8484 1.0034 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7420 -187.0748 -174.9009 -17.5586 -4.7482 -2.6598

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