GENERAL INFO

Title: Cu_F_9BBN_atfms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33633
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C39H56BCuF4N2S
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -4093.39086101 Eh
Zero-point correction 0.886215 Eh
Thermal correction to Energy 0.937634 Eh
Thermal correction to Enthalpy 0.938578 Eh
Thermal correction to Gibbs Free Energy 0.798667 Eh
Sum of electronic and zero-point Energies -4092.504646 Eh
Sum of electronic and thermal Energies -4092.453227 Eh
Sum of electronic and thermal Enthalpies -4092.452283 Eh
Sum of electronic and thermal Free Energies -4092.592194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7916 6.7471 5.2400 13.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1775 -297.0203 -265.7405 12.8561 85.4384 49.5458

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