GENERAL INFO

Title: /9,10-Dihydroanthracene 9,10-Dihydroanthracene_0_2_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432589
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C14H11
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

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Energies

Energy Value Units
SCF Done: -539.849870681 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7709

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 -0.2126 0.5583 0.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2638 -72.2413 -79.4013 0.5398 7.5311 -5.8087

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Energies

Energy Value Units
SCF Done: -539.849870681 Eh
Zero-point correction 0.200827 Eh
Thermal correction to Energy 0.211060 Eh
Thermal correction to Enthalpy 0.212004 Eh
Thermal correction to Gibbs Free Energy 0.163967 Eh
Sum of electronic and zero-point Energies -539.649043 Eh
Sum of electronic and thermal Energies -539.638811 Eh
Sum of electronic and thermal Enthalpies -539.637867 Eh
Sum of electronic and thermal Free Energies -539.685904 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7709

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 -0.2126 0.5583 0.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2638 -72.2413 -79.4013 0.5398 7.5311 -5.8087

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