GENERAL INFO

Title: subs3-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68833
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C15H21BO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -759.771154703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0758 0.2954 0.2344 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1366 -104.7060 -109.1264 2.2429 -2.8311 3.6819

JOB |

Energies

Energy Value Units
SCF Done: -759.771154703 Eh
Zero-point correction 0.332072 Eh
Thermal correction to Energy 0.350108 Eh
Thermal correction to Enthalpy 0.351052 Eh
Thermal correction to Gibbs Free Energy 0.285855 Eh
Sum of electronic and zero-point Energies -759.439083 Eh
Sum of electronic and thermal Energies -759.421047 Eh
Sum of electronic and thermal Enthalpies -759.420103 Eh
Sum of electronic and thermal Free Energies -759.485299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0758 0.2954 0.2344 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1367 -104.7060 -109.1265 2.2429 -2.8311 3.6819

Report data Creative Commons License
This HTML file Creative Commons License