GENERAL INFO

Title: subs3-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68831
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C15H21BO2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -759.691686753 Eh

Spin

S^2

S**2 before annihilation = 2.0266

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6739 0.0483 -0.1659 2.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4335 -106.7264 -104.0399 1.1698 1.8367 4.8029

JOB |

Energies

Energy Value Units
SCF Done: -759.691686753 Eh
Zero-point correction 0.327789 Eh
Thermal correction to Energy 0.346550 Eh
Thermal correction to Enthalpy 0.347494 Eh
Thermal correction to Gibbs Free Energy 0.278750 Eh
Sum of electronic and zero-point Energies -759.363897 Eh
Sum of electronic and thermal Energies -759.345137 Eh
Sum of electronic and thermal Enthalpies -759.344193 Eh
Sum of electronic and thermal Free Energies -759.412937 Eh

Spin

S^2

S**2 before annihilation = 2.0266

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6739 0.0483 -0.1659 2.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4334 -106.7264 -104.0399 1.1698 1.8367 4.8029

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