GENERAL INFO

Title: 000086972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -793.880270254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4901 1.0062 -0.8909 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0711 -80.6591 -89.5479 0.3842 -0.6943 1.5346

JOB |

Energies

Energy Value Units
SCF Done: -793.880239913 Eh
Zero-point correction 0.259327 Eh
Thermal correction to Energy 0.275817 Eh
Thermal correction to Enthalpy 0.276761 Eh
Thermal correction to Gibbs Free Energy 0.212819 Eh
Sum of electronic and zero-point Energies -793.620913 Eh
Sum of electronic and thermal Energies -793.604423 Eh
Sum of electronic and thermal Enthalpies -793.603479 Eh
Sum of electronic and thermal Free Energies -793.667421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4079 -1.0065 1.0163 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8969 -80.7943 -89.8019 -0.7808 0.5636 1.3463

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