GENERAL INFO

Title: /Me_rad_reactions/anthracene_abstract 2-anthracene_Me-CHabs_products_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486233
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: -579.242567413 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4342 -0.9846 0.0292 1.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5061 -80.9132 -97.4004 -2.7325 0.3392 -0.6047

JOB |

Energies

Energy Value Units
SCF Done: -579.242567413 Eh
Zero-point correction 0.228043 Eh
Thermal correction to Energy 0.252290 Eh
Thermal correction to Enthalpy 0.253566 Eh
Thermal correction to Gibbs Free Energy 0.162000 Eh
Sum of electronic and zero-point Energies -579.014525 Eh
Sum of electronic and thermal Energies -578.990278 Eh
Sum of electronic and thermal Enthalpies -578.989001 Eh
Sum of electronic and thermal Free Energies -579.080568 Eh

Spin

S^2

S**2 before annihilation = 0.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4342 -0.9846 0.0292 1.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5061 -80.9132 -97.4004 -2.7325 0.3392 -0.6047

Report data Creative Commons License
This HTML file Creative Commons License