GENERAL INFO

Title: /KOtBu_CH_abs_pathway/9-ant anthracene_Me_CHabs_prod_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486165
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: C15H13
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -579.241861639 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3761 0.6751 -0.0862 0.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1952 -76.3205 -97.3245 0.2527 1.2702 -1.0232

JOB |

Energies

Energy Value Units
SCF Done: -579.241861639 Eh
Zero-point correction 0.228188 Eh
Thermal correction to Energy 0.252624 Eh
Thermal correction to Enthalpy 0.253901 Eh
Thermal correction to Gibbs Free Energy 0.160047 Eh
Sum of electronic and zero-point Energies -579.013674 Eh
Sum of electronic and thermal Energies -578.989238 Eh
Sum of electronic and thermal Enthalpies -578.987961 Eh
Sum of electronic and thermal Free Energies -579.081814 Eh

Spin

S^2

S**2 before annihilation = 0.7761

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3761 0.6751 -0.0862 0.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1952 -76.3205 -97.3245 0.2527 1.2702 -1.0232

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