GENERAL INFO

Title: /MECP MECP_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494947
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C30H33BO2
Calculation type: Single point Structure
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1337.04072773 Eh
Zero-point correction 0.560245 Eh
Thermal correction to Energy 0.589627 Eh
Thermal correction to Enthalpy 0.590571 Eh
Thermal correction to Gibbs Free Energy 0.499716 Eh
Sum of electronic and zero-point Energies -1336.480483 Eh
Sum of electronic and thermal Energies -1336.451100 Eh
Sum of electronic and thermal Enthalpies -1336.450156 Eh
Sum of electronic and thermal Free Energies -1336.541012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1015 0.2159 -0.0842 4.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6272 -195.4123 -190.1756 2.3114 2.3200 -12.4577

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