GENERAL INFO

Title: /System_B_without_the_silyl_group Bf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103174
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C31H58B2ILiO8
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: -1887.19187548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.9514 3.6494 6.7580 29.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.5778 -231.1136 -250.5814 -30.4381 -30.5996 -8.4268

JOB |

Energies

Energy Value Units
SCF Done: -1887.19187548 Eh
Zero-point correction 0.889628 Eh
Thermal correction to Energy 0.939583 Eh
Thermal correction to Enthalpy 0.940527 Eh
Thermal correction to Gibbs Free Energy 0.800003 Eh
Sum of electronic and zero-point Energies -1886.302248 Eh
Sum of electronic and thermal Energies -1886.252292 Eh
Sum of electronic and thermal Enthalpies -1886.251348 Eh
Sum of electronic and thermal Free Energies -1886.391873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.9514 3.6494 6.7580 29.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.5778 -231.1136 -250.5814 -30.4381 -30.5996 -8.4268

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