GENERAL INFO

Title: /C_S I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337248
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C40H68NNiO2P2KS
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -4960.63774776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5743 -5.1382 2.7757 11.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1040 -373.1237 -333.5511 24.1842 13.6364 1.1435

JOB |

Energies

Energy Value Units
SCF Done: -4960.63774776 Eh
Zero-point correction 1.024916 Eh
Thermal correction to Energy 1.080222 Eh
Thermal correction to Enthalpy 1.081167 Eh
Thermal correction to Gibbs Free Energy 0.933671 Eh
Sum of electronic and zero-point Energies -4959.612831 Eh
Sum of electronic and thermal Energies -4959.557525 Eh
Sum of electronic and thermal Enthalpies -4959.556581 Eh
Sum of electronic and thermal Free Energies -4959.704077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5744 -5.1382 2.7757 11.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1037 -373.1236 -333.5509 24.1844 13.6364 1.1436

Report data Creative Commons License
This HTML file Creative Commons License