GENERAL INFO

Title: 000297583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186991
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: -1036.84507678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4818 -0.0355 0.0002 1.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8836 -101.3763 -86.5137 -0.5570 -0.0010 0.0331

JOB |

Energies

Energy Value Units
SCF Done: -1036.84506981 Eh
Zero-point correction 0.166459 Eh
Thermal correction to Energy 0.182536 Eh
Thermal correction to Enthalpy 0.183480 Eh
Thermal correction to Gibbs Free Energy 0.123007 Eh
Sum of electronic and zero-point Energies -1036.678611 Eh
Sum of electronic and thermal Energies -1036.662534 Eh
Sum of electronic and thermal Enthalpies -1036.661590 Eh
Sum of electronic and thermal Free Energies -1036.722063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4820 -0.0160 0.0001 1.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5884 -101.3576 -86.5139 -0.8296 -0.0019 -0.0008

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