GENERAL INFO

Title: bod-B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116502
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C47H41BF2N6O3
Calculation type: Geometry optimization Minimum
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2594.63873124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3244 -3.8354 2.3863 7.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.8246 -388.8306 -329.6429 -122.8266 30.7629 32.7465

JOB |

Energies

Energy Value Units
SCF Done: -2594.63873124 Eh
Zero-point correction 0.791672 Eh
Thermal correction to Energy 0.845647 Eh
Thermal correction to Enthalpy 0.846591 Eh
Thermal correction to Gibbs Free Energy 0.691096 Eh
Sum of electronic and zero-point Energies -2593.847059 Eh
Sum of electronic and thermal Energies -2593.793084 Eh
Sum of electronic and thermal Enthalpies -2593.792140 Eh
Sum of electronic and thermal Free Energies -2593.947635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3244 -3.8354 2.3863 7.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.8245 -388.8307 -329.6429 -122.8267 30.7629 32.7464

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