GENERAL INFO

Title: /Radical Abstractions/HAT/Boryl_Radical B2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494968
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C6H18BN
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 1

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: -318.771200262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0342 -3.3040 -5.4149 6.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1512 -55.1867 -63.7658 2.1878 4.0427 -6.0160

JOB |

Energies

Energy Value Units
SCF Done: -318.771200262 Eh
Zero-point correction 0.241704 Eh
Thermal correction to Energy 0.252225 Eh
Thermal correction to Enthalpy 0.253169 Eh
Thermal correction to Gibbs Free Energy 0.207280 Eh
Sum of electronic and zero-point Energies -318.529496 Eh
Sum of electronic and thermal Energies -318.518975 Eh
Sum of electronic and thermal Enthalpies -318.518031 Eh
Sum of electronic and thermal Free Energies -318.563920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0342 -3.3040 -5.4149 6.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1513 -55.1868 -63.7658 2.1878 4.0427 -6.0160

Report data Creative Commons License
This HTML file Creative Commons License