GENERAL INFO

Title: 46-TpiPr2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116462
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C27H46BN6
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: -1410.31360167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5479 0.5178 3.1462 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7699 -222.0027 -216.2627 -0.0959 -0.7405 0.4921

JOB |

Energies

Energy Value Units
SCF Done: -1410.31360167 Eh
Zero-point correction 0.705442 Eh
Thermal correction to Energy 0.743894 Eh
Thermal correction to Enthalpy 0.744838 Eh
Thermal correction to Gibbs Free Energy 0.632142 Eh
Sum of electronic and zero-point Energies -1409.608159 Eh
Sum of electronic and thermal Energies -1409.569708 Eh
Sum of electronic and thermal Enthalpies -1409.568764 Eh
Sum of electronic and thermal Free Energies -1409.681460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5479 0.5178 3.1462 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7699 -222.0026 -216.2627 -0.0959 -0.7405 0.4921

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