GENERAL INFO

Title: /C_S I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337251
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: -4960.63875884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9536 -8.5428 -4.4254 10.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.9982 -416.8927 -375.2433 -121.1998 -67.3034 -56.9882

JOB |

Energies

Energy Value Units
SCF Done: -4960.63875884 Eh
Zero-point correction 1.024881 Eh
Thermal correction to Energy 1.080068 Eh
Thermal correction to Enthalpy 1.081013 Eh
Thermal correction to Gibbs Free Energy 0.930063 Eh
Sum of electronic and zero-point Energies -4959.613878 Eh
Sum of electronic and thermal Energies -4959.558691 Eh
Sum of electronic and thermal Enthalpies -4959.557746 Eh
Sum of electronic and thermal Free Energies -4959.708696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9535 -8.5428 -4.4254 10.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.9979 -416.8927 -375.2432 -121.1996 -67.3032 -56.9881

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