GENERAL INFO

Title: /KOtBu_CH_abs_pathway/9-ant anthracene_Me-rad_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486161
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: -579.255817459 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0219 0.0406 -0.1314 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1332 -85.9142 -89.7279 3.7883 -3.8551 10.3606

JOB |

Energies

Energy Value Units
SCF Done: -579.255817459 Eh
Zero-point correction 0.225637 Eh
Thermal correction to Energy 0.250479 Eh
Thermal correction to Enthalpy 0.251756 Eh
Thermal correction to Gibbs Free Energy 0.160203 Eh
Sum of electronic and zero-point Energies -579.030181 Eh
Sum of electronic and thermal Energies -579.005338 Eh
Sum of electronic and thermal Enthalpies -579.004061 Eh
Sum of electronic and thermal Free Energies -579.095615 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0219 0.0406 -0.1314 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1332 -85.9142 -89.7279 3.7883 -3.8551 10.3606

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