GENERAL INFO

Title: /C_S OATS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329778
Program: Gaussian 16 ES64L-G16RevB.01
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -3535.97277733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0116 -10.5495 -0.4179 11.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6435 -370.0199 -243.4909 -123.9383 -25.7927 -53.8173

JOB |

Energies

Energy Value Units
SCF Done: -3535.97277733 Eh
Zero-point correction 0.802807 Eh
Thermal correction to Energy 0.840380 Eh
Thermal correction to Enthalpy 0.841325 Eh
Thermal correction to Gibbs Free Energy 0.733928 Eh
Sum of electronic and zero-point Energies -3535.169970 Eh
Sum of electronic and thermal Energies -3535.132397 Eh
Sum of electronic and thermal Enthalpies -3535.131453 Eh
Sum of electronic and thermal Free Energies -3535.238849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0116 -10.5495 -0.4179 11.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6436 -370.0195 -243.4913 -123.9382 -25.7930 -53.8174

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