GENERAL INFO

Title: /other_bases/TEA TEA-proR-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53560
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: -2803.93959862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2077 44.8334 -21.3454 51.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7803 191.4127 -195.1237 94.0845 -59.4051 -196.7515

JOB |

Energies

Energy Value Units
SCF Done: -2803.93959862 Eh
Zero-point correction 0.866463 Eh
Thermal correction to Energy 0.919294 Eh
Thermal correction to Enthalpy 0.920238 Eh
Thermal correction to Gibbs Free Energy 0.776315 Eh
Sum of electronic and zero-point Energies -2803.073135 Eh
Sum of electronic and thermal Energies -2803.020305 Eh
Sum of electronic and thermal Enthalpies -2803.019361 Eh
Sum of electronic and thermal Free Energies -2803.163283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2077 44.8334 -21.3454 51.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7802 191.4125 -195.1235 94.0845 -59.4052 -196.7515

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