GENERAL INFO

Title: /other_bases/TEA TEA-proR-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53562
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: -2803.94017632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4095 45.0015 -21.4591 51.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4486 192.5893 -192.7884 95.7324 -59.9279 -198.0193

JOB |

Energies

Energy Value Units
SCF Done: -2803.94017633 Eh
Zero-point correction 0.866419 Eh
Thermal correction to Energy 0.919102 Eh
Thermal correction to Enthalpy 0.920046 Eh
Thermal correction to Gibbs Free Energy 0.777019 Eh
Sum of electronic and zero-point Energies -2803.073758 Eh
Sum of electronic and thermal Energies -2803.021075 Eh
Sum of electronic and thermal Enthalpies -2803.020130 Eh
Sum of electronic and thermal Free Energies -2803.163157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4095 45.0015 -21.4591 51.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4485 192.5894 -192.7884 95.7326 -59.9280 -198.0193

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