GENERAL INFO

Title: /9,10-Dihydroanthracene 9,10-Dihydroanthracene_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432588
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C14H12
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: -540.262224770 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7546

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0065 -14.3899 0.6677 14.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7749 -2.4175 -71.2372 19.6484 10.2796 -9.2434

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Energies

Energy Value Units
SCF Done: -540.262224770 Eh
Zero-point correction 0.210142 Eh
Thermal correction to Energy 0.221017 Eh
Thermal correction to Enthalpy 0.221961 Eh
Thermal correction to Gibbs Free Energy 0.172369 Eh
Sum of electronic and zero-point Energies -540.052083 Eh
Sum of electronic and thermal Energies -540.041208 Eh
Sum of electronic and thermal Enthalpies -540.040264 Eh
Sum of electronic and thermal Free Energies -540.089855 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0065 -14.3899 0.6677 14.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7749 -2.4175 -71.2372 19.6484 10.2796 -9.2434

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