GENERAL INFO

Title: 000224767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33O5P
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: -1345.50341001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1503 2.1358 1.8327 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4571 -143.0154 -140.6808 -3.0722 4.6094 -7.2272

JOB |

Energies

Energy Value Units
SCF Done: -1345.50319874 Eh
Zero-point correction 0.472843 Eh
Thermal correction to Energy 0.500736 Eh
Thermal correction to Enthalpy 0.501680 Eh
Thermal correction to Gibbs Free Energy 0.411824 Eh
Sum of electronic and zero-point Energies -1345.030356 Eh
Sum of electronic and thermal Energies -1345.002463 Eh
Sum of electronic and thermal Enthalpies -1345.001518 Eh
Sum of electronic and thermal Free Energies -1345.091374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1680 2.7413 -0.6304 2.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2948 -148.5154 -133.4609 1.9276 1.8137 5.2193

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