GENERAL INFO

Title: 000298147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188633
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: -778.630990379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9039 0.0001 -0.6320 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7846 -73.8329 -82.5650 0.0002 -1.0061 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -778.630983637 Eh
Zero-point correction 0.218514 Eh
Thermal correction to Energy 0.233131 Eh
Thermal correction to Enthalpy 0.234075 Eh
Thermal correction to Gibbs Free Energy 0.176587 Eh
Sum of electronic and zero-point Energies -778.412469 Eh
Sum of electronic and thermal Energies -778.397853 Eh
Sum of electronic and thermal Enthalpies -778.396909 Eh
Sum of electronic and thermal Free Energies -778.454397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9106 -0.0001 -0.6003 2.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7396 -73.8329 -82.4723 -0.0004 -0.9644 -0.0001

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