GENERAL INFO

Title: /SET bromoanthracene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486181
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): 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: -3112.99920981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.1324 -0.0001 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1406 -88.8311 -107.3781 0.0005 -0.0000 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -3112.99920981 Eh
Zero-point correction 0.184931 Eh
Thermal correction to Energy 0.204767 Eh
Thermal correction to Enthalpy 0.206043 Eh
Thermal correction to Gibbs Free Energy 0.128192 Eh
Sum of electronic and zero-point Energies -3112.814278 Eh
Sum of electronic and thermal Energies -3112.794443 Eh
Sum of electronic and thermal Enthalpies -3112.793166 Eh
Sum of electronic and thermal Free Energies -3112.871017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.1324 -0.0001 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1406 -88.8311 -107.3781 0.0005 -0.0000 0.0007

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