GENERAL INFO

Title: 000290911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Si
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: -869.722713378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0714 -0.8189 0.5567 0.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8905 -94.3209 -106.3397 1.0456 1.0314 -3.0568

JOB |

Energies

Energy Value Units
SCF Done: -869.722705332 Eh
Zero-point correction 0.259299 Eh
Thermal correction to Energy 0.273774 Eh
Thermal correction to Enthalpy 0.274718 Eh
Thermal correction to Gibbs Free Energy 0.217785 Eh
Sum of electronic and zero-point Energies -869.463406 Eh
Sum of electronic and thermal Energies -869.448932 Eh
Sum of electronic and thermal Enthalpies -869.447987 Eh
Sum of electronic and thermal Free Energies -869.504920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 -0.8192 0.5568 0.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8736 -94.1330 -106.4256 1.0287 0.9261 -3.0735

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