GENERAL INFO

Title: 000055391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 25 O 3 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: -1647.04814212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9561 -2.1603 -4.5034 5.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8473 -184.7217 -183.9279 3.6444 -2.1468 5.9421

JOB |

Energies

Energy Value Units
SCF Done: -1647.04814706 Eh
Zero-point correction 0.449350 Eh
Thermal correction to Energy 0.477453 Eh
Thermal correction to Enthalpy 0.478398 Eh
Thermal correction to Gibbs Free Energy 0.385675 Eh
Sum of electronic and zero-point Energies -1646.598797 Eh
Sum of electronic and thermal Energies -1646.570694 Eh
Sum of electronic and thermal Enthalpies -1646.569749 Eh
Sum of electronic and thermal Free Energies -1646.662472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6356 0.0836 4.3490 5.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6775 -176.2778 -184.3096 -0.2131 6.3672 0.5405

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