GENERAL INFO

Title: anthracene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320868
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C14H10
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -539.663700682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0596 -68.3060 -88.8941 0.2109 0.0727 -0.0560

JOB |

Energies

Energy Value Units
SCF Done: -539.663700682 Eh
Zero-point correction 0.189315 Eh
Thermal correction to Energy 0.199129 Eh
Thermal correction to Enthalpy 0.200073 Eh
Thermal correction to Gibbs Free Energy 0.154253 Eh
Sum of electronic and zero-point Energies -539.474386 Eh
Sum of electronic and thermal Energies -539.464572 Eh
Sum of electronic and thermal Enthalpies -539.463627 Eh
Sum of electronic and thermal Free Energies -539.509448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0596 -68.3060 -88.8941 0.2109 0.0727 -0.0560

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