GENERAL INFO

Title: 000282946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21O5P
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: -1148.01953167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2018 -0.4495 0.8390 1.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3915 -101.8211 -119.2619 -5.0783 9.6477 -0.9684

JOB |

Energies

Energy Value Units
SCF Done: -1148.01935137 Eh
Zero-point correction 0.306785 Eh
Thermal correction to Energy 0.330214 Eh
Thermal correction to Enthalpy 0.331159 Eh
Thermal correction to Gibbs Free Energy 0.252128 Eh
Sum of electronic and zero-point Energies -1147.712566 Eh
Sum of electronic and thermal Energies -1147.689137 Eh
Sum of electronic and thermal Enthalpies -1147.688193 Eh
Sum of electronic and thermal Free Energies -1147.767224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2687 -0.3427 0.7920 1.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9177 -103.5847 -114.9807 -1.6177 12.3763 -4.2153

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