GENERAL INFO

Title: 000262894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O4Si
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: -1100.20226431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3919 -0.1919 2.4533 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1357 -111.2845 -122.3234 -3.1037 -1.8729 7.0668

JOB |

Energies

Energy Value Units
SCF Done: -1100.20226052 Eh
Zero-point correction 0.368952 Eh
Thermal correction to Energy 0.394312 Eh
Thermal correction to Enthalpy 0.395257 Eh
Thermal correction to Gibbs Free Energy 0.308326 Eh
Sum of electronic and zero-point Energies -1099.833308 Eh
Sum of electronic and thermal Energies -1099.807948 Eh
Sum of electronic and thermal Enthalpies -1099.807004 Eh
Sum of electronic and thermal Free Energies -1099.893934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4639 -0.5195 2.3625 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8957 -105.8600 -125.2317 -2.1057 0.7601 5.3887

Report data Creative Commons License
This HTML file Creative Commons License