GENERAL INFO

Title: /other_bases/NMeMor NMeMor-proS-1-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C42H47CuN3O6S
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: -2838.62999266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8825 41.4134 20.7056 48.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5666 92.6837 -191.6995 109.0740 72.3453 180.7791

JOB |

Energies

Energy Value Units
SCF Done: -2838.62999266 Eh
Zero-point correction 0.823010 Eh
Thermal correction to Energy 0.873319 Eh
Thermal correction to Enthalpy 0.874263 Eh
Thermal correction to Gibbs Free Energy 0.736909 Eh
Sum of electronic and zero-point Energies -2837.806983 Eh
Sum of electronic and thermal Energies -2837.756674 Eh
Sum of electronic and thermal Enthalpies -2837.755730 Eh
Sum of electronic and thermal Free Energies -2837.893084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8825 41.4134 20.7056 48.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5665 92.6837 -191.6993 109.0740 72.3454 180.7793

Report data Creative Commons License
This HTML file Creative Commons License