GENERAL INFO

Title: /other_bases/TEA TEA-proS-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53552
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: -2803.93994552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2036 42.8911 19.5842 49.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6136 112.8064 -202.8390 101.4243 71.1399 177.5538

JOB |

Energies

Energy Value Units
SCF Done: -2803.93994552 Eh
Zero-point correction 0.867191 Eh
Thermal correction to Energy 0.919638 Eh
Thermal correction to Enthalpy 0.920583 Eh
Thermal correction to Gibbs Free Energy 0.779915 Eh
Sum of electronic and zero-point Energies -2803.072755 Eh
Sum of electronic and thermal Energies -2803.020307 Eh
Sum of electronic and thermal Enthalpies -2803.019363 Eh
Sum of electronic and thermal Free Energies -2803.160030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2036 42.8911 19.5842 49.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6135 112.8064 -202.8391 101.4243 71.1399 177.5538

Report data Creative Commons License
This HTML file Creative Commons License