GENERAL INFO

Title: 000036553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -867.082031349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6253 0.0026 3.1469 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3096 -69.9919 -89.8217 -0.0175 -2.8735 -0.0272

JOB |

Energies

Energy Value Units
SCF Done: -867.082026210 Eh
Zero-point correction 0.248557 Eh
Thermal correction to Energy 0.265734 Eh
Thermal correction to Enthalpy 0.266678 Eh
Thermal correction to Gibbs Free Energy 0.200719 Eh
Sum of electronic and zero-point Energies -866.833469 Eh
Sum of electronic and thermal Energies -866.816293 Eh
Sum of electronic and thermal Enthalpies -866.815348 Eh
Sum of electronic and thermal Free Energies -866.881308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6407 0.0030 3.1437 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1614 -69.9919 -90.0950 -0.0138 -3.0478 0.0019

Report data Creative Commons License
This HTML file Creative Commons License