GENERAL INFO

Title: 000078238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 O 6 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: -1721.45714633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3244 0.0073 -0.0928 0.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9623 -179.8007 -177.5138 1.3131 7.6790 -8.3197

JOB |

Energies

Energy Value Units
SCF Done: -1721.45710269 Eh
Zero-point correction 0.459719 Eh
Thermal correction to Energy 0.490254 Eh
Thermal correction to Enthalpy 0.491198 Eh
Thermal correction to Gibbs Free Energy 0.391703 Eh
Sum of electronic and zero-point Energies -1720.997384 Eh
Sum of electronic and thermal Energies -1720.966849 Eh
Sum of electronic and thermal Enthalpies -1720.965905 Eh
Sum of electronic and thermal Free Energies -1721.065399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 0.1535 -0.0958 0.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4515 -174.5010 -181.2727 -2.2668 4.4107 -10.3633

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