GENERAL INFO

Title: 000270089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23O5P
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: -1301.46252511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4055 2.6038 -1.5571 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9897 -127.4144 -129.7712 -6.8763 -2.3500 3.9536

JOB |

Energies

Energy Value Units
SCF Done: -1301.46249233 Eh
Zero-point correction 0.357040 Eh
Thermal correction to Energy 0.380969 Eh
Thermal correction to Enthalpy 0.381913 Eh
Thermal correction to Gibbs Free Energy 0.298923 Eh
Sum of electronic and zero-point Energies -1301.105452 Eh
Sum of electronic and thermal Energies -1301.081523 Eh
Sum of electronic and thermal Enthalpies -1301.080579 Eh
Sum of electronic and thermal Free Energies -1301.163570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0874 2.1088 -2.2158 3.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6762 -126.2294 -131.7137 -7.7039 3.0444 1.7896

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