GENERAL INFO

Title: 000069283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1603.74245986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3948 1.7868 5.3622 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5795 -155.9830 -159.5619 5.3380 0.2092 0.9045

JOB |

Energies

Energy Value Units
SCF Done: -1603.74243229 Eh
Zero-point correction 0.374522 Eh
Thermal correction to Energy 0.401841 Eh
Thermal correction to Enthalpy 0.402785 Eh
Thermal correction to Gibbs Free Energy 0.310663 Eh
Sum of electronic and zero-point Energies -1603.367910 Eh
Sum of electronic and thermal Energies -1603.340591 Eh
Sum of electronic and thermal Enthalpies -1603.339647 Eh
Sum of electronic and thermal Free Energies -1603.431770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8537 1.6080 -5.1065 5.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5717 -154.1829 -156.7626 -5.0127 0.5692 -2.7429

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