GENERAL INFO

Title: /System_B_without_the_silyl_group BTS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103175
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: -1887.16171837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1986 -4.9176 -4.9668 17.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3651 -249.3104 -265.3840 -2.6708 -16.2976 -5.2753

JOB |

Energies

Energy Value Units
SCF Done: -1887.16171837 Eh
Zero-point correction 0.887313 Eh
Thermal correction to Energy 0.936327 Eh
Thermal correction to Enthalpy 0.937271 Eh
Thermal correction to Gibbs Free Energy 0.801152 Eh
Sum of electronic and zero-point Energies -1886.274405 Eh
Sum of electronic and thermal Energies -1886.225392 Eh
Sum of electronic and thermal Enthalpies -1886.224447 Eh
Sum of electronic and thermal Free Energies -1886.360566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1986 -4.9176 -4.9668 17.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3650 -249.3103 -265.3839 -2.6707 -16.2975 -5.2753

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