GENERAL INFO

Title: /C_Te I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329811
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C40H68NNiO2P2KTe
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: -4570.50205435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1828 -4.6260 2.3042 9.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1480 -366.9908 -341.9826 14.0283 7.1439 -4.6285

JOB |

Energies

Energy Value Units
SCF Done: -4570.50205435 Eh
Zero-point correction 1.023165 Eh
Thermal correction to Energy 1.079155 Eh
Thermal correction to Enthalpy 1.080099 Eh
Thermal correction to Gibbs Free Energy 0.930096 Eh
Sum of electronic and zero-point Energies -4569.478889 Eh
Sum of electronic and thermal Energies -4569.422900 Eh
Sum of electronic and thermal Enthalpies -4569.421955 Eh
Sum of electronic and thermal Free Energies -4569.571958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1827 -4.6260 2.3041 9.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1483 -366.9909 -341.9829 14.0281 7.1437 -4.6289

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