GENERAL INFO

Title: /Fluorene Fluorene_-1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432586
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C13H9
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -500.681858674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5266 14.7250 1.7895 15.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3962 -136.2945 -81.2922 -11.2648 2.9396 -6.3175

JOB |

Energies

Energy Value Units
SCF Done: -500.681858674 Eh
Zero-point correction 0.171671 Eh
Thermal correction to Energy 0.180607 Eh
Thermal correction to Enthalpy 0.181551 Eh
Thermal correction to Gibbs Free Energy 0.137703 Eh
Sum of electronic and zero-point Energies -500.510188 Eh
Sum of electronic and thermal Energies -500.501252 Eh
Sum of electronic and thermal Enthalpies -500.500307 Eh
Sum of electronic and thermal Free Energies -500.544156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5266 14.7250 1.7895 15.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3962 -136.2945 -81.2922 -11.2648 2.9396 -6.3175

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