GENERAL INFO

Title: /OMe_borane I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446695
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C40H61BCuFN2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3511.89325784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0957 6.5487 8.9245 14.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7085 -283.5090 -192.6270 13.2388 79.4973 39.5157

JOB |

Energies

Energy Value Units
SCF Done: -3511.89325784 Eh
Zero-point correction 0.941724 Eh
Thermal correction to Energy 0.991881 Eh
Thermal correction to Enthalpy 0.992825 Eh
Thermal correction to Gibbs Free Energy 0.856458 Eh
Sum of electronic and zero-point Energies -3510.951534 Eh
Sum of electronic and thermal Energies -3510.901377 Eh
Sum of electronic and thermal Enthalpies -3510.900433 Eh
Sum of electronic and thermal Free Energies -3511.036799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0957 6.5487 8.9245 14.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7084 -283.5090 -192.6270 13.2388 79.4973 39.5157

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