GENERAL INFO

Title: 000151951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 O 4 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: -1228.64481275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0258 1.7118 1.4391 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3589 -123.3263 -132.3887 5.7026 1.5769 -3.0703

JOB |

Energies

Energy Value Units
SCF Done: -1228.64478929 Eh
Zero-point correction 0.391294 Eh
Thermal correction to Energy 0.417478 Eh
Thermal correction to Enthalpy 0.418422 Eh
Thermal correction to Gibbs Free Energy 0.330615 Eh
Sum of electronic and zero-point Energies -1228.253495 Eh
Sum of electronic and thermal Energies -1228.227311 Eh
Sum of electronic and thermal Enthalpies -1228.226367 Eh
Sum of electronic and thermal Free Energies -1228.314175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 2.0565 1.2463 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1818 -126.0984 -131.7120 3.5925 0.5955 -3.9036

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