GENERAL INFO

Title: 000143308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -781.977413805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5498 -0.0034 1.3768 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5468 -57.0206 -60.1456 0.0111 2.9613 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -781.977413647 Eh
Zero-point correction 0.090056 Eh
Thermal correction to Energy 0.099204 Eh
Thermal correction to Enthalpy 0.100148 Eh
Thermal correction to Gibbs Free Energy 0.054376 Eh
Sum of electronic and zero-point Energies -781.887358 Eh
Sum of electronic and thermal Energies -781.878210 Eh
Sum of electronic and thermal Enthalpies -781.877266 Eh
Sum of electronic and thermal Free Energies -781.923038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5501 -0.0053 -1.3759 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7506 -57.0205 -60.0580 -0.0056 2.5013 0.0066

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