GENERAL INFO

Title: 000145379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -1065.54014179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1205 0.2861 1.3843 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1782 -109.3891 -127.4477 0.2593 -2.2820 -1.5900

JOB |

Energies

Energy Value Units
SCF Done: -1065.54003227 Eh
Zero-point correction 0.420948 Eh
Thermal correction to Energy 0.444885 Eh
Thermal correction to Enthalpy 0.445829 Eh
Thermal correction to Gibbs Free Energy 0.362109 Eh
Sum of electronic and zero-point Energies -1065.119084 Eh
Sum of electronic and thermal Energies -1065.095147 Eh
Sum of electronic and thermal Enthalpies -1065.094203 Eh
Sum of electronic and thermal Free Energies -1065.177924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1391 -0.3253 -1.3742 1.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0911 -109.5471 -127.3621 -0.5147 2.1975 -2.0412

Report data Creative Commons License
This HTML file Creative Commons License