GENERAL INFO

Title: 000219309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2Si
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: -794.102036428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3083 0.1890 1.8222 1.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9307 -81.9868 -88.8861 1.3439 -3.3895 -2.7937

JOB |

Energies

Energy Value Units
SCF Done: -794.101979142 Eh
Zero-point correction 0.271145 Eh
Thermal correction to Energy 0.288439 Eh
Thermal correction to Enthalpy 0.289383 Eh
Thermal correction to Gibbs Free Energy 0.226750 Eh
Sum of electronic and zero-point Energies -793.830834 Eh
Sum of electronic and thermal Energies -793.813540 Eh
Sum of electronic and thermal Enthalpies -793.812596 Eh
Sum of electronic and thermal Free Energies -793.875229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3067 -1.0636 -1.4914 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5588 -82.6663 -88.3000 -2.2938 -3.0669 -2.6561

Report data Creative Commons License
This HTML file Creative Commons License