GENERAL INFO

Title: /C_Te TMTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329725
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C40H68NNiO2P2KTe
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: -4570.48382322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0223 -0.5001 4.3720 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.1527 -302.8021 -347.6362 -35.1916 35.3773 18.8080

JOB |

Energies

Energy Value Units
SCF Done: -4570.48382322 Eh
Zero-point correction 1.022537 Eh
Thermal correction to Energy 1.077829 Eh
Thermal correction to Enthalpy 1.078774 Eh
Thermal correction to Gibbs Free Energy 0.929684 Eh
Sum of electronic and zero-point Energies -4569.461286 Eh
Sum of electronic and thermal Energies -4569.405994 Eh
Sum of electronic and thermal Enthalpies -4569.405050 Eh
Sum of electronic and thermal Free Energies -4569.554139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0223 -0.5001 4.3720 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.1527 -302.8021 -347.6361 -35.1916 35.3774 18.8081

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