GENERAL INFO

Title: /Fluorene Fluorene_0_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432585
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C13H9
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -500.553742697 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7658

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 -0.0138 0.0637 0.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7659 -65.0474 -69.4670 4.3931 7.8748 -4.1710

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Energies

Energy Value Units
SCF Done: -500.553742697 Eh
Zero-point correction 0.173124 Eh
Thermal correction to Energy 0.182024 Eh
Thermal correction to Enthalpy 0.182968 Eh
Thermal correction to Gibbs Free Energy 0.138469 Eh
Sum of electronic and zero-point Energies -500.380618 Eh
Sum of electronic and thermal Energies -500.371719 Eh
Sum of electronic and thermal Enthalpies -500.370775 Eh
Sum of electronic and thermal Free Energies -500.415274 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7658

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 -0.0138 0.0637 0.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7658 -65.0474 -69.4670 4.3931 7.8748 -4.1710

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