GENERAL INFO

Title: 000287137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29O5P
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: -1305.02635709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3987 -0.0308 -4.0319 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9468 -121.7274 -135.6033 5.5045 -5.5295 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -1305.02633932 Eh
Zero-point correction 0.418673 Eh
Thermal correction to Energy 0.445658 Eh
Thermal correction to Enthalpy 0.446603 Eh
Thermal correction to Gibbs Free Energy 0.359685 Eh
Sum of electronic and zero-point Energies -1304.607667 Eh
Sum of electronic and thermal Energies -1304.580681 Eh
Sum of electronic and thermal Enthalpies -1304.579737 Eh
Sum of electronic and thermal Free Energies -1304.666655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2850 1.6151 -1.0206 4.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5392 -142.0540 -123.3073 7.2663 -4.7533 -3.5255

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