GENERAL INFO

Title: 000099402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 O 1 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: -1005.65046042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2724 3.2089 -3.3963 4.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2861 -119.9333 -122.6295 -0.6102 1.6917 8.5526

JOB |

Energies

Energy Value Units
SCF Done: -1005.65039135 Eh
Zero-point correction 0.430873 Eh
Thermal correction to Energy 0.452786 Eh
Thermal correction to Enthalpy 0.453731 Eh
Thermal correction to Gibbs Free Energy 0.376583 Eh
Sum of electronic and zero-point Energies -1005.219518 Eh
Sum of electronic and thermal Energies -1005.197605 Eh
Sum of electronic and thermal Enthalpies -1005.196661 Eh
Sum of electronic and thermal Free Energies -1005.273808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9587 3.0312 -3.4353 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4025 -119.6759 -122.7150 1.2232 -0.1184 8.6890

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