GENERAL INFO

Title: /KOtBu_CH_abs_pathway/9-ant anthracene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486175
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian
Formula: C14H10
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -539.429035022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1234 -69.5378 -89.8362 0.3700 0.0729 -0.0538

JOB |

Energies

Energy Value Units
SCF Done: -539.429035022 Eh
Zero-point correction 0.195015 Eh
Thermal correction to Energy 0.212625 Eh
Thermal correction to Enthalpy 0.213902 Eh
Thermal correction to Gibbs Free Energy 0.142994 Eh
Sum of electronic and zero-point Energies -539.234020 Eh
Sum of electronic and thermal Energies -539.216410 Eh
Sum of electronic and thermal Enthalpies -539.215133 Eh
Sum of electronic and thermal Free Energies -539.286041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1234 -69.5378 -89.8362 0.3700 0.0729 -0.0538

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