GENERAL INFO

Title: 000262880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18OSi
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: -793.839497826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6422 0.1018 1.2238 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4231 -80.2957 -89.1044 -3.0466 -6.3088 1.5395

JOB |

Energies

Energy Value Units
SCF Done: -793.839516190 Eh
Zero-point correction 0.258884 Eh
Thermal correction to Energy 0.275307 Eh
Thermal correction to Enthalpy 0.276251 Eh
Thermal correction to Gibbs Free Energy 0.212587 Eh
Sum of electronic and zero-point Energies -793.580632 Eh
Sum of electronic and thermal Energies -793.564209 Eh
Sum of electronic and thermal Enthalpies -793.563265 Eh
Sum of electronic and thermal Free Energies -793.626929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6403 0.0805 -1.2277 2.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9762 -80.3509 -88.8209 2.6042 -5.9193 -2.5198

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