GENERAL INFO

Title: /Bpin-Bdan TSA2-Bdan
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1004
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C31H42B3N2O5
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1766.69812951 Eh
Zero-point correction 0.703059 Eh
Thermal correction to Energy 0.742218 Eh
Thermal correction to Enthalpy 0.743162 Eh
Thermal correction to Gibbs Free Energy 0.632331 Eh
Sum of electronic and zero-point Energies -1765.995071 Eh
Sum of electronic and thermal Energies -1765.955912 Eh
Sum of electronic and thermal Enthalpies -1765.954967 Eh
Sum of electronic and thermal Free Energies -1766.065799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3222 -6.5366 2.4386 6.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8236 -279.6529 -248.8430 7.7984 -8.1941 9.6472

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