GENERAL INFO

Title: /SET bromoanthracene_radical_anion_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486183
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: C14H9Br
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: -1 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: -3113.06862749 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.9817 -0.0003 0.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9397 -111.4228 -113.8104 -0.0011 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3113.06862749 Eh
Zero-point correction 0.180854 Eh
Thermal correction to Energy 0.201314 Eh
Thermal correction to Enthalpy 0.202591 Eh
Thermal correction to Gibbs Free Energy 0.122587 Eh
Sum of electronic and zero-point Energies -3112.887774 Eh
Sum of electronic and thermal Energies -3112.867313 Eh
Sum of electronic and thermal Enthalpies -3112.866037 Eh
Sum of electronic and thermal Free Energies -3112.946040 Eh

Spin

S^2

S**2 before annihilation = 0.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.9817 -0.0003 0.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9397 -111.4228 -113.8104 -0.0011 0.0000 0.0002

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