GENERAL INFO

Title: 000297584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10F4Si
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: -1036.83747718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 1.6245 0.0248 4.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6652 -94.0390 -86.5225 -2.8862 0.0470 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -1036.83747242 Eh
Zero-point correction 0.166447 Eh
Thermal correction to Energy 0.182555 Eh
Thermal correction to Enthalpy 0.183499 Eh
Thermal correction to Gibbs Free Energy 0.123266 Eh
Sum of electronic and zero-point Energies -1036.671026 Eh
Sum of electronic and thermal Energies -1036.654918 Eh
Sum of electronic and thermal Enthalpies -1036.653973 Eh
Sum of electronic and thermal Free Energies -1036.714206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1079 1.5484 0.0001 4.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4906 -94.1512 -86.5221 -2.4500 0.0000 0.0007

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