GENERAL INFO

Title: 000281140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27O6P
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: -1340.92018959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 2.9182 1.3178 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0638 -128.9896 -141.2493 2.4775 9.2079 -5.2009

JOB |

Energies

Energy Value Units
SCF Done: -1340.92018478 Eh
Zero-point correction 0.395579 Eh
Thermal correction to Energy 0.423621 Eh
Thermal correction to Enthalpy 0.424565 Eh
Thermal correction to Gibbs Free Energy 0.334449 Eh
Sum of electronic and zero-point Energies -1340.524605 Eh
Sum of electronic and thermal Energies -1340.496564 Eh
Sum of electronic and thermal Enthalpies -1340.495620 Eh
Sum of electronic and thermal Free Energies -1340.585736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 2.3407 2.1400 3.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7629 -126.9868 -142.1921 0.8472 10.2570 0.6632

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