GENERAL INFO

Title: 000110404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: -877.164998542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4642 -1.3573 0.0188 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2561 -107.1298 -104.2115 4.7765 -0.0614 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -877.165001811 Eh
Zero-point correction 0.402388 Eh
Thermal correction to Energy 0.425573 Eh
Thermal correction to Enthalpy 0.426518 Eh
Thermal correction to Gibbs Free Energy 0.346491 Eh
Sum of electronic and zero-point Energies -876.762613 Eh
Sum of electronic and thermal Energies -876.739428 Eh
Sum of electronic and thermal Enthalpies -876.738484 Eh
Sum of electronic and thermal Free Energies -876.818511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4777 -1.3526 0.0176 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4989 -107.2904 -104.2113 4.2081 -0.0512 0.0024

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