GENERAL INFO

Title: 000270091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25O5P
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: -1340.71819337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 2.5662 -0.7656 2.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1333 -131.1600 -135.2181 -7.3802 -3.6354 2.7305

JOB |

Energies

Energy Value Units
SCF Done: -1340.71825811 Eh
Zero-point correction 0.384091 Eh
Thermal correction to Energy 0.410653 Eh
Thermal correction to Enthalpy 0.411597 Eh
Thermal correction to Gibbs Free Energy 0.321682 Eh
Sum of electronic and zero-point Energies -1340.334167 Eh
Sum of electronic and thermal Energies -1340.307605 Eh
Sum of electronic and thermal Enthalpies -1340.306661 Eh
Sum of electronic and thermal Free Energies -1340.396576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 2.5346 -0.9241 2.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5957 -131.4614 -136.5402 -8.2278 -0.0174 1.1081

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