GENERAL INFO

Title: /C_S TMTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329854
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C40H68NNiO2P2KS
Calculation type: Geometry optimization TS
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: -4960.61884049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4370 0.3706 3.8534 3.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9226 -285.5232 -341.2807 -4.4600 33.5194 14.4268

JOB |

Energies

Energy Value Units
SCF Done: -4960.61884049 Eh
Zero-point correction 1.023896 Eh
Thermal correction to Energy 1.078600 Eh
Thermal correction to Enthalpy 1.079544 Eh
Thermal correction to Gibbs Free Energy 0.932579 Eh
Sum of electronic and zero-point Energies -4959.594945 Eh
Sum of electronic and thermal Energies -4959.540240 Eh
Sum of electronic and thermal Enthalpies -4959.539296 Eh
Sum of electronic and thermal Free Energies -4959.686261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4370 0.3706 3.8534 3.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9226 -285.5232 -341.2806 -4.4600 33.5194 14.4268

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