GENERAL INFO

Title: /System_B_without_the_silyl_group Bb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103168
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C34H67B2ILiNO7
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1986.40416466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7573 -1.9110 -14.1916 15.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8499 -281.4353 -291.0003 -26.5992 -11.5321 -9.8741

JOB |

Energies

Energy Value Units
SCF Done: -1986.40416466 Eh
Zero-point correction 1.004754 Eh
Thermal correction to Energy 1.059811 Eh
Thermal correction to Enthalpy 1.060756 Eh
Thermal correction to Gibbs Free Energy 0.913862 Eh
Sum of electronic and zero-point Energies -1985.399411 Eh
Sum of electronic and thermal Energies -1985.344353 Eh
Sum of electronic and thermal Enthalpies -1985.343409 Eh
Sum of electronic and thermal Free Energies -1985.490303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7573 -1.9110 -14.1916 15.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8499 -281.4353 -291.0003 -26.5992 -11.5321 -9.8741

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