GENERAL INFO

Title: /C_S I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329785
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C33H53NNiP2
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: -3535.99651227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1325 -5.6182 -0.6041 6.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2835 -301.8617 -253.6044 -27.9392 -0.3642 -29.8813

JOB |

Energies

Energy Value Units
SCF Done: -3535.99651227 Eh
Zero-point correction 0.805238 Eh
Thermal correction to Energy 0.843557 Eh
Thermal correction to Enthalpy 0.844501 Eh
Thermal correction to Gibbs Free Energy 0.733388 Eh
Sum of electronic and zero-point Energies -3535.191275 Eh
Sum of electronic and thermal Energies -3535.152955 Eh
Sum of electronic and thermal Enthalpies -3535.152011 Eh
Sum of electronic and thermal Free Energies -3535.263124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1325 -5.6182 -0.6041 6.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2835 -301.8617 -253.6044 -27.9392 -0.3642 -29.8813

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