GENERAL INFO

Title: 000141357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -947.037548251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1793 -0.6889 0.0819 1.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2483 -106.5188 -113.7575 -4.5923 5.8331 4.5275

JOB |

Energies

Energy Value Units
SCF Done: -947.037475970 Eh
Zero-point correction 0.291804 Eh
Thermal correction to Energy 0.309363 Eh
Thermal correction to Enthalpy 0.310307 Eh
Thermal correction to Gibbs Free Energy 0.245042 Eh
Sum of electronic and zero-point Energies -946.745672 Eh
Sum of electronic and thermal Energies -946.728113 Eh
Sum of electronic and thermal Enthalpies -946.727169 Eh
Sum of electronic and thermal Free Energies -946.792434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 0.6378 0.2351 1.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9123 -105.5027 -115.5073 -3.7591 -6.1862 -3.6189

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