GENERAL INFO

Title: /other_bases/TEA TEA-proR-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53564
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: -2803.93639443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8104 45.5425 -21.8632 52.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6170 200.7040 -188.6325 100.0660 -64.8133 -205.5252

JOB |

Energies

Energy Value Units
SCF Done: -2803.93639443 Eh
Zero-point correction 0.866614 Eh
Thermal correction to Energy 0.919324 Eh
Thermal correction to Enthalpy 0.920268 Eh
Thermal correction to Gibbs Free Energy 0.776250 Eh
Sum of electronic and zero-point Energies -2803.069780 Eh
Sum of electronic and thermal Energies -2803.017071 Eh
Sum of electronic and thermal Enthalpies -2803.016127 Eh
Sum of electronic and thermal Free Energies -2803.160144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8104 45.5425 -21.8632 52.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6170 200.7041 -188.6325 100.0661 -64.8133 -205.5253

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