GENERAL INFO

Title: /System_B_without_the_silyl_group BTS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103173
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C31H58B2ILiO8
Calculation type: Geometry optimization TS
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: -1887.16408829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8927 -1.5583 -7.6835 16.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9413 -236.1730 -265.7213 1.5502 -17.0812 -1.1043

JOB |

Energies

Energy Value Units
SCF Done: -1887.16408829 Eh
Zero-point correction 0.887826 Eh
Thermal correction to Energy 0.937114 Eh
Thermal correction to Enthalpy 0.938058 Eh
Thermal correction to Gibbs Free Energy 0.801898 Eh
Sum of electronic and zero-point Energies -1886.276262 Eh
Sum of electronic and thermal Energies -1886.226974 Eh
Sum of electronic and thermal Enthalpies -1886.226030 Eh
Sum of electronic and thermal Free Energies -1886.362191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8927 -1.5583 -7.6835 16.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9415 -236.1731 -265.7214 1.5502 -17.0813 -1.1043

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