GENERAL INFO

Title: /other_bases/TEA TEA-proS-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C43H51CuN3O5S
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: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2803.93845503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3191 42.3008 19.9287 49.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4328 104.1470 -200.8849 104.2749 70.6210 175.6235

JOB |

Energies

Energy Value Units
SCF Done: -2803.93845503 Eh
Zero-point correction 0.866693 Eh
Thermal correction to Energy 0.919534 Eh
Thermal correction to Enthalpy 0.920478 Eh
Thermal correction to Gibbs Free Energy 0.776838 Eh
Sum of electronic and zero-point Energies -2803.071762 Eh
Sum of electronic and thermal Energies -2803.018921 Eh
Sum of electronic and thermal Enthalpies -2803.017977 Eh
Sum of electronic and thermal Free Energies -2803.161617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3191 42.3008 19.9287 49.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4326 104.1467 -200.8851 104.2748 70.6209 175.6232

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