GENERAL INFO

Title: 000280852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H35O3P
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: -1196.39381576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1521 -1.8016 3.1727 4.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2477 -137.9033 -139.6791 11.4316 -2.3169 12.1162

JOB |

Energies

Energy Value Units
SCF Done: -1196.39372031 Eh
Zero-point correction 0.487400 Eh
Thermal correction to Energy 0.514838 Eh
Thermal correction to Enthalpy 0.515783 Eh
Thermal correction to Gibbs Free Energy 0.424992 Eh
Sum of electronic and zero-point Energies -1195.906321 Eh
Sum of electronic and thermal Energies -1195.878882 Eh
Sum of electronic and thermal Enthalpies -1195.877938 Eh
Sum of electronic and thermal Free Energies -1195.968729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5417 1.1308 3.1945 4.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6511 -131.4837 -142.3321 11.5920 5.6466 -9.7534

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