GENERAL INFO

Title: /Bpin-Bdan TS-Bpin-to-Bdan
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1005
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C17H23B2N2O3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1046.56550397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6764 -1.2400 0.1196 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9130 -141.9816 -153.3671 0.7646 1.4240 -0.4560

JOB |

Energies

Energy Value Units
SCF Done: -1046.56550397 Eh
Zero-point correction 0.390498 Eh
Thermal correction to Energy 0.412383 Eh
Thermal correction to Enthalpy 0.413327 Eh
Thermal correction to Gibbs Free Energy 0.340659 Eh
Sum of electronic and zero-point Energies -1046.175006 Eh
Sum of electronic and thermal Energies -1046.153121 Eh
Sum of electronic and thermal Enthalpies -1046.152177 Eh
Sum of electronic and thermal Free Energies -1046.224845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6764 -1.2400 0.1196 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9130 -141.9816 -153.3671 0.7646 1.4240 -0.4560

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