GENERAL INFO

Title: /other_bases/TEA TEA-proS-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53548
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: -2803.94223140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4640 41.4683 19.9475 48.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6706 91.7816 -205.2246 106.0982 73.5267 166.7337

JOB |

Energies

Energy Value Units
SCF Done: -2803.94223140 Eh
Zero-point correction 0.866722 Eh
Thermal correction to Energy 0.919388 Eh
Thermal correction to Enthalpy 0.920332 Eh
Thermal correction to Gibbs Free Energy 0.778075 Eh
Sum of electronic and zero-point Energies -2803.075510 Eh
Sum of electronic and thermal Energies -2803.022843 Eh
Sum of electronic and thermal Enthalpies -2803.021899 Eh
Sum of electronic and thermal Free Energies -2803.164157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4640 41.4683 19.9475 48.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6707 91.7816 -205.2247 106.0981 73.5266 166.7335

Report data Creative Commons License
This HTML file Creative Commons License