GENERAL INFO

Title: 45-TpMe2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116461
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H22BN6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -938.474220590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 -0.0888 2.7710 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6913 -138.4444 -135.0977 -0.0805 0.1557 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -938.474220590 Eh
Zero-point correction 0.362992 Eh
Thermal correction to Energy 0.386007 Eh
Thermal correction to Enthalpy 0.386951 Eh
Thermal correction to Gibbs Free Energy 0.308552 Eh
Sum of electronic and zero-point Energies -938.111228 Eh
Sum of electronic and thermal Energies -938.088214 Eh
Sum of electronic and thermal Enthalpies -938.087270 Eh
Sum of electronic and thermal Free Energies -938.165669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 -0.0888 2.7710 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6914 -138.4445 -135.0978 -0.0805 0.1557 0.0069

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