GENERAL INFO

Title: subs1-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68837
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H21BO4
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: -795.819291554 Eh

Spin

S^2

S**2 before annihilation = 2.0071

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1861 -0.9014 -1.7713 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2312 -95.9010 -106.5655 7.6519 3.3610 -5.6979

JOB |

Energies

Energy Value Units
SCF Done: -795.819291554 Eh
Zero-point correction 0.317762 Eh
Thermal correction to Energy 0.337754 Eh
Thermal correction to Enthalpy 0.338698 Eh
Thermal correction to Gibbs Free Energy 0.267239 Eh
Sum of electronic and zero-point Energies -795.501530 Eh
Sum of electronic and thermal Energies -795.481537 Eh
Sum of electronic and thermal Enthalpies -795.480593 Eh
Sum of electronic and thermal Free Energies -795.552053 Eh

Spin

S^2

S**2 before annihilation = 2.0071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1861 -0.9014 -1.7713 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2312 -95.9010 -106.5656 7.6519 3.3610 -5.6979

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