GENERAL INFO

Title: 000031548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 O 4 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: -788.577072743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7145 -0.8540 -0.2150 1.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7378 -65.0591 -67.0030 1.1101 3.3681 1.1547

JOB |

Energies

Energy Value Units
SCF Done: -788.577013063 Eh
Zero-point correction 0.193241 Eh
Thermal correction to Energy 0.208989 Eh
Thermal correction to Enthalpy 0.209934 Eh
Thermal correction to Gibbs Free Energy 0.148477 Eh
Sum of electronic and zero-point Energies -788.383772 Eh
Sum of electronic and thermal Energies -788.368024 Eh
Sum of electronic and thermal Enthalpies -788.367079 Eh
Sum of electronic and thermal Free Energies -788.428536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8388 -0.5676 0.1226 1.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9081 -65.2492 -67.3280 1.3140 2.3576 -0.5431

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