GENERAL INFO

Title: 000141801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 F 3 Si 2
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: -1189.10412443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6795 -0.1513 0.0074 5.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9398 -87.5388 -96.0351 3.0110 0.3024 -0.0339

JOB |

Energies

Energy Value Units
SCF Done: -1189.10411209 Eh
Zero-point correction 0.169492 Eh
Thermal correction to Energy 0.185293 Eh
Thermal correction to Enthalpy 0.186237 Eh
Thermal correction to Gibbs Free Energy 0.123565 Eh
Sum of electronic and zero-point Energies -1188.934620 Eh
Sum of electronic and thermal Energies -1188.918819 Eh
Sum of electronic and thermal Enthalpies -1188.917875 Eh
Sum of electronic and thermal Free Energies -1188.980547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6771 -0.2231 0.0188 5.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0734 -87.4755 -96.0206 -2.8356 0.3882 -0.3296

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