GENERAL INFO

Title: /C_S I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337253
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: -3536.00434062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9118 -11.9130 0.6871 12.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.5172 -381.6813 -233.1381 -133.6858 -12.4937 -53.0147

JOB |

Energies

Energy Value Units
SCF Done: -3536.00434062 Eh
Zero-point correction 0.804398 Eh
Thermal correction to Energy 0.843313 Eh
Thermal correction to Enthalpy 0.844257 Eh
Thermal correction to Gibbs Free Energy 0.733600 Eh
Sum of electronic and zero-point Energies -3535.199942 Eh
Sum of electronic and thermal Energies -3535.161028 Eh
Sum of electronic and thermal Enthalpies -3535.160084 Eh
Sum of electronic and thermal Free Energies -3535.270741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9118 -11.9129 0.6871 12.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.5170 -381.6809 -233.1384 -133.6856 -12.4939 -53.0148

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