GENERAL INFO

Title: anthracene_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320869
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -540.237223370 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7705

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4388 0.7479 -0.0032 0.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6153 -71.4227 -88.6178 -1.4952 0.3204 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -540.237223370 Eh
Zero-point correction 0.199163 Eh
Thermal correction to Energy 0.208658 Eh
Thermal correction to Enthalpy 0.209602 Eh
Thermal correction to Gibbs Free Energy 0.163962 Eh
Sum of electronic and zero-point Energies -540.038061 Eh
Sum of electronic and thermal Energies -540.028565 Eh
Sum of electronic and thermal Enthalpies -540.027621 Eh
Sum of electronic and thermal Free Energies -540.073261 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7705

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4388 0.7479 -0.0032 0.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6153 -71.4227 -88.6178 -1.4952 0.3204 0.1398

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