GENERAL INFO

Title: /Fluorene Fluorene_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432584
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C13H10
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: 1 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: -500.980873461 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7606

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8803 -14.6073 -2.1807 15.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0667 7.0158 -59.5006 22.7103 11.0392 0.1855

JOB |

Energies

Energy Value Units
SCF Done: -500.980873461 Eh
Zero-point correction 0.185034 Eh
Thermal correction to Energy 0.194355 Eh
Thermal correction to Enthalpy 0.195299 Eh
Thermal correction to Gibbs Free Energy 0.149839 Eh
Sum of electronic and zero-point Energies -500.795840 Eh
Sum of electronic and thermal Energies -500.786519 Eh
Sum of electronic and thermal Enthalpies -500.785575 Eh
Sum of electronic and thermal Free Energies -500.831035 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8803 -14.6073 -2.1807 15.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0668 7.0157 -59.5006 22.7102 11.0391 0.1854

Report data Creative Commons License
This HTML file Creative Commons License