GENERAL INFO

Title: 000087430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 O 5 P 1 Si 1
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: -1441.01459565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4741 2.6692 3.3569 4.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3916 -121.1185 -139.6884 8.0743 9.6265 -7.1071

JOB |

Energies

Energy Value Units
SCF Done: -1441.01451368 Eh
Zero-point correction 0.374317 Eh
Thermal correction to Energy 0.400974 Eh
Thermal correction to Enthalpy 0.401919 Eh
Thermal correction to Gibbs Free Energy 0.309311 Eh
Sum of electronic and zero-point Energies -1440.640196 Eh
Sum of electronic and thermal Energies -1440.613539 Eh
Sum of electronic and thermal Enthalpies -1440.612595 Eh
Sum of electronic and thermal Free Energies -1440.705203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3963 2.9779 3.1222 4.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1014 -121.9997 -139.0268 8.6531 8.5159 -8.7728

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