GENERAL INFO

Title: 000105669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 O 6 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: -1398.39397806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4787 -3.3938 -0.8473 3.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4397 -111.5493 -115.8728 -11.1492 3.9069 3.3741

JOB |

Energies

Energy Value Units
SCF Done: -1398.39393038 Eh
Zero-point correction 0.294972 Eh
Thermal correction to Energy 0.317325 Eh
Thermal correction to Enthalpy 0.318269 Eh
Thermal correction to Gibbs Free Energy 0.239933 Eh
Sum of electronic and zero-point Energies -1398.098958 Eh
Sum of electronic and thermal Energies -1398.076606 Eh
Sum of electronic and thermal Enthalpies -1398.075662 Eh
Sum of electronic and thermal Free Energies -1398.153998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3799 3.4872 -0.4040 3.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0591 -110.4858 -115.8852 -11.6515 -7.1576 -1.3318

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