GENERAL INFO

Title: /Reaction_mechanism Borane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216308
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C6H13BO2
Calculation type: Single point Minimum
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: -411.513141102 Eh
Zero-point correction 0.190251 Eh
Thermal correction to Energy 0.199634 Eh
Thermal correction to Enthalpy 0.200578 Eh
Thermal correction to Gibbs Free Energy 0.157407 Eh
Sum of electronic and zero-point Energies -411.322890 Eh
Sum of electronic and thermal Energies -411.313507 Eh
Sum of electronic and thermal Enthalpies -411.312563 Eh
Sum of electronic and thermal Free Energies -411.355734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7414 0.0000 2.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8178 -58.2874 -54.4943 -0.0000 -1.8601 -0.0000

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