GENERAL INFO

Title: /NH2_borane/CO_2CH3 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446635
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H52CuN3O
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: -3207.71770542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8995 5.4574 -0.0118 8.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3298 -244.8676 -237.7956 9.2074 29.7333 10.9303

JOB |

Energies

Energy Value Units
SCF Done: -3207.71770542 Eh
Zero-point correction 0.800739 Eh
Thermal correction to Energy 0.844754 Eh
Thermal correction to Enthalpy 0.845698 Eh
Thermal correction to Gibbs Free Energy 0.723209 Eh
Sum of electronic and zero-point Energies -3206.916966 Eh
Sum of electronic and thermal Energies -3206.872951 Eh
Sum of electronic and thermal Enthalpies -3206.872007 Eh
Sum of electronic and thermal Free Energies -3206.994496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8995 5.4574 -0.0118 8.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3298 -244.8676 -237.7956 9.2074 29.7333 10.9303

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