GENERAL INFO

Title: /other_bases/NMeMor NMeMor-proS-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53536
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: -2838.62999270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8821 41.4139 20.7059 48.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5545 92.6882 -191.7033 109.0853 72.3444 180.7887

JOB |

Energies

Energy Value Units
SCF Done: -2838.62999270 Eh
Zero-point correction 0.823015 Eh
Thermal correction to Energy 0.873322 Eh
Thermal correction to Enthalpy 0.874266 Eh
Thermal correction to Gibbs Free Energy 0.736927 Eh
Sum of electronic and zero-point Energies -2837.806977 Eh
Sum of electronic and thermal Energies -2837.756670 Eh
Sum of electronic and thermal Enthalpies -2837.755726 Eh
Sum of electronic and thermal Free Energies -2837.893065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8821 41.4139 20.7059 48.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5545 92.6882 -191.7031 109.0853 72.3446 180.7889

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