GENERAL INFO

Title: 000018137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 3 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: -865.678911505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4418 0.0007 1.4602 2.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3216 -77.2927 -84.2760 0.0014 7.3832 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -865.678906798 Eh
Zero-point correction 0.213792 Eh
Thermal correction to Energy 0.229366 Eh
Thermal correction to Enthalpy 0.230310 Eh
Thermal correction to Gibbs Free Energy 0.168723 Eh
Sum of electronic and zero-point Energies -865.465115 Eh
Sum of electronic and thermal Energies -865.449541 Eh
Sum of electronic and thermal Enthalpies -865.448597 Eh
Sum of electronic and thermal Free Energies -865.510184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 -0.0004 1.4470 2.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7511 -77.2927 -84.2136 0.0012 -7.1320 0.0000

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