GENERAL INFO

Title: 000248899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27O4P
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: -1571.22206319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0698 0.0371 2.3120 2.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0476 -161.0324 -170.9882 -0.1410 -0.8389 0.7189

JOB |

Energies

Energy Value Units
SCF Done: -1571.22201105 Eh
Zero-point correction 0.445528 Eh
Thermal correction to Energy 0.475927 Eh
Thermal correction to Enthalpy 0.476871 Eh
Thermal correction to Gibbs Free Energy 0.377211 Eh
Sum of electronic and zero-point Energies -1570.776483 Eh
Sum of electronic and thermal Energies -1570.746084 Eh
Sum of electronic and thermal Enthalpies -1570.745140 Eh
Sum of electronic and thermal Free Energies -1570.844800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 0.0610 2.3125 2.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1251 -160.9090 -170.8690 -0.1245 -0.3962 0.7636

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