GENERAL INFO

Title: 000277403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27O3P
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: -1115.48671219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0830 -1.6875 -3.2777 3.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2374 -115.4752 -125.0606 -3.8955 -3.7916 -1.2469

JOB |

Energies

Energy Value Units
SCF Done: -1115.48666289 Eh
Zero-point correction 0.387571 Eh
Thermal correction to Energy 0.409611 Eh
Thermal correction to Enthalpy 0.410555 Eh
Thermal correction to Gibbs Free Energy 0.334725 Eh
Sum of electronic and zero-point Energies -1115.099092 Eh
Sum of electronic and thermal Energies -1115.077052 Eh
Sum of electronic and thermal Enthalpies -1115.076108 Eh
Sum of electronic and thermal Free Energies -1115.151938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1914 1.8829 -3.1651 3.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9915 -115.5685 -125.7645 -3.5894 2.5458 1.9892

Report data Creative Commons License
This HTML file Creative Commons License