GENERAL INFO

Title: 000025732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -715.357042409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 -1.5866 0.0006 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4525 -68.4827 -78.7791 -7.6737 -0.0010 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -715.357047047 Eh
Zero-point correction 0.202738 Eh
Thermal correction to Energy 0.216415 Eh
Thermal correction to Enthalpy 0.217360 Eh
Thermal correction to Gibbs Free Energy 0.162408 Eh
Sum of electronic and zero-point Energies -715.154309 Eh
Sum of electronic and thermal Energies -715.140632 Eh
Sum of electronic and thermal Enthalpies -715.139688 Eh
Sum of electronic and thermal Free Energies -715.194639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 1.5898 0.0003 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4451 -68.7012 -78.7790 8.1720 0.0043 0.0017

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