GENERAL INFO

Title: 000255886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27O5P
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: -1227.74348442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5931 -0.6720 -0.4854 1.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7202 -131.6502 -114.4972 -8.9896 -5.6358 -11.5549

JOB |

Energies

Energy Value Units
SCF Done: -1227.74349717 Eh
Zero-point correction 0.387817 Eh
Thermal correction to Energy 0.414002 Eh
Thermal correction to Enthalpy 0.414946 Eh
Thermal correction to Gibbs Free Energy 0.325633 Eh
Sum of electronic and zero-point Energies -1227.355680 Eh
Sum of electronic and thermal Energies -1227.329495 Eh
Sum of electronic and thermal Enthalpies -1227.328551 Eh
Sum of electronic and thermal Free Energies -1227.417864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 0.3391 -0.7399 1.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7096 -111.0055 -136.2909 -1.7403 9.7456 6.9495

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