GENERAL INFO

Title: 000246281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17O5P
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: -1335.90253819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8076 2.4318 -0.0806 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7964 -125.5797 -130.4747 13.9016 -5.7304 4.5111

JOB |

Energies

Energy Value Units
SCF Done: -1335.90259677 Eh
Zero-point correction 0.296742 Eh
Thermal correction to Energy 0.319294 Eh
Thermal correction to Enthalpy 0.320238 Eh
Thermal correction to Gibbs Free Energy 0.241264 Eh
Sum of electronic and zero-point Energies -1335.605855 Eh
Sum of electronic and thermal Energies -1335.583303 Eh
Sum of electronic and thermal Enthalpies -1335.582359 Eh
Sum of electronic and thermal Free Energies -1335.661333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5632 2.5663 0.3902 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5865 -131.4203 -131.1666 8.8965 7.7342 -4.7558

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