GENERAL INFO

Title: /Reaction_mechanism Alkylborane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216307
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C11H23BO2
Calculation type: Single point Structure
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.928246530 Eh
Zero-point correction 0.332234 Eh
Thermal correction to Energy 0.348888 Eh
Thermal correction to Enthalpy 0.349832 Eh
Thermal correction to Gibbs Free Energy 0.287648 Eh
Sum of electronic and zero-point Energies -607.596012 Eh
Sum of electronic and thermal Energies -607.579359 Eh
Sum of electronic and thermal Enthalpies -607.578414 Eh
Sum of electronic and thermal Free Energies -607.640599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0577 0.6077 0.1435 2.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5653 -90.2393 -86.9837 1.9531 0.7002 -1.7133

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