GENERAL INFO

Title: 000298151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15FSi
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: -778.632808526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1233 1.5952 0.3555 1.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7593 -80.2636 -81.7144 0.1842 3.1988 -1.7110

JOB |

Energies

Energy Value Units
SCF Done: -778.632796363 Eh
Zero-point correction 0.218629 Eh
Thermal correction to Energy 0.233328 Eh
Thermal correction to Enthalpy 0.234272 Eh
Thermal correction to Gibbs Free Energy 0.176601 Eh
Sum of electronic and zero-point Energies -778.414167 Eh
Sum of electronic and thermal Energies -778.399468 Eh
Sum of electronic and thermal Enthalpies -778.398524 Eh
Sum of electronic and thermal Free Energies -778.456195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 1.6152 0.2065 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8640 -80.4808 -81.4632 1.2898 3.2251 -1.7136

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