GENERAL INFO

Title: 000069934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 O 5 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: -1486.97891056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4768 -1.3918 6.2321 6.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2891 -144.1370 -156.2499 -5.9954 -0.0272 2.3612

JOB |

Energies

Energy Value Units
SCF Done: -1486.97886650 Eh
Zero-point correction 0.299587 Eh
Thermal correction to Energy 0.322876 Eh
Thermal correction to Enthalpy 0.323820 Eh
Thermal correction to Gibbs Free Energy 0.242865 Eh
Sum of electronic and zero-point Energies -1486.679280 Eh
Sum of electronic and thermal Energies -1486.655990 Eh
Sum of electronic and thermal Enthalpies -1486.655046 Eh
Sum of electronic and thermal Free Energies -1486.736002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 1.1937 -6.2640 6.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4741 -143.7641 -156.0578 5.6009 -0.3719 1.9333

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