GENERAL INFO

Title: /Diphenylmethane Fluorene_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432551
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C13H12
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: -502.156305596 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7569

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4074 -2.9402 2.9140 7.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1136 -55.2197 -57.2389 -12.7573 11.4354 -0.0618

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Energies

Energy Value Units
SCF Done: -502.156305596 Eh
Zero-point correction 0.205941 Eh
Thermal correction to Energy 0.216669 Eh
Thermal correction to Enthalpy 0.217613 Eh
Thermal correction to Gibbs Free Energy 0.167301 Eh
Sum of electronic and zero-point Energies -501.950365 Eh
Sum of electronic and thermal Energies -501.939636 Eh
Sum of electronic and thermal Enthalpies -501.938692 Eh
Sum of electronic and thermal Free Energies -501.989004 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4074 -2.9402 2.9140 7.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1136 -55.2197 -57.2389 -12.7573 11.4354 -0.0618

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