GENERAL INFO

Title: 000093437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1571.22768781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3453 0.4783 0.2865 0.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2557 -166.9775 -171.1990 0.5753 0.9139 -0.8191

JOB |

Energies

Energy Value Units
SCF Done: -1571.22768450 Eh
Zero-point correction 0.445586 Eh
Thermal correction to Energy 0.476887 Eh
Thermal correction to Enthalpy 0.477832 Eh
Thermal correction to Gibbs Free Energy 0.378169 Eh
Sum of electronic and zero-point Energies -1570.782098 Eh
Sum of electronic and thermal Energies -1570.750797 Eh
Sum of electronic and thermal Enthalpies -1570.749853 Eh
Sum of electronic and thermal Free Energies -1570.849516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 -0.5524 0.2861 0.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5265 -166.7427 -171.1763 -1.2965 -1.0325 1.0441

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