GENERAL INFO

Title: 000087349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -638.963465649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 0.0273 0.5338 0.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3811 -63.5364 -70.1423 0.7607 -1.4368 -2.9323

JOB |

Energies

Energy Value Units
SCF Done: -638.963448354 Eh
Zero-point correction 0.176229 Eh
Thermal correction to Energy 0.187507 Eh
Thermal correction to Enthalpy 0.188452 Eh
Thermal correction to Gibbs Free Energy 0.137834 Eh
Sum of electronic and zero-point Energies -638.787219 Eh
Sum of electronic and thermal Energies -638.775941 Eh
Sum of electronic and thermal Enthalpies -638.774997 Eh
Sum of electronic and thermal Free Energies -638.825614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 0.1194 0.5115 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9896 -62.6775 -71.3049 1.2637 0.4624 0.4388

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