GENERAL INFO

Title: 000145509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 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: -718.891317834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1055 -0.8706 -1.8998 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8036 -78.1742 -81.7199 -0.2705 -1.0096 -4.1498

JOB |

Energies

Energy Value Units
SCF Done: -718.891323995 Eh
Zero-point correction 0.267401 Eh
Thermal correction to Energy 0.283442 Eh
Thermal correction to Enthalpy 0.284386 Eh
Thermal correction to Gibbs Free Energy 0.225900 Eh
Sum of electronic and zero-point Energies -718.623923 Eh
Sum of electronic and thermal Energies -718.607882 Eh
Sum of electronic and thermal Enthalpies -718.606938 Eh
Sum of electronic and thermal Free Energies -718.665424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1510 -1.2372 1.6813 2.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9000 -80.1775 -79.7021 0.7950 -1.2965 4.5756

Report data Creative Commons License
This HTML file Creative Commons License