GENERAL INFO

Title: /MECP R1_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494946
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C30H33BO2
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 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: -1337.05969583 Eh

Spin

S^2

S**2 before annihilation = 2.1034

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3920 -3.0487 0.1616 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2486 -183.9061 -183.2117 -7.6245 2.2786 0.0770

JOB |

Energies

Energy Value Units
SCF Done: -1337.05969583 Eh
Zero-point correction 0.560373 Eh
Thermal correction to Energy 0.590507 Eh
Thermal correction to Enthalpy 0.591452 Eh
Thermal correction to Gibbs Free Energy 0.496222 Eh
Sum of electronic and zero-point Energies -1336.499323 Eh
Sum of electronic and thermal Energies -1336.469189 Eh
Sum of electronic and thermal Enthalpies -1336.468244 Eh
Sum of electronic and thermal Free Energies -1336.563473 Eh

Spin

S^2

S**2 before annihilation = 2.1034

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3920 -3.0487 0.1616 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2486 -183.9061 -183.2117 -7.6245 2.2787 0.0770

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