GENERAL INFO

Title: 000067804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 F 3 Si 1
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: -628.604490085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8269 -0.0028 0.0043 3.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3903 -38.2210 -38.2199 0.0043 -0.0068 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -628.604500873 Eh
Zero-point correction 0.045154 Eh
Thermal correction to Energy 0.051529 Eh
Thermal correction to Enthalpy 0.052473 Eh
Thermal correction to Gibbs Free Energy 0.015051 Eh
Sum of electronic and zero-point Energies -628.559347 Eh
Sum of electronic and thermal Energies -628.552972 Eh
Sum of electronic and thermal Enthalpies -628.552028 Eh
Sum of electronic and thermal Free Energies -628.589450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8269 0.0024 0.0013 3.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3422 -38.2212 -38.2196 0.0034 0.0016 0.0001

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