GENERAL INFO

Title: /other_bases/NMeMor NMeMor-proR-1-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53544
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: -2838.62894698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0076 43.7435 -23.0661 51.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4953 164.1296 -172.9763 106.8323 -73.0651 -206.7011

JOB |

Energies

Energy Value Units
SCF Done: -2838.62894698 Eh
Zero-point correction 0.822835 Eh
Thermal correction to Energy 0.873153 Eh
Thermal correction to Enthalpy 0.874097 Eh
Thermal correction to Gibbs Free Energy 0.736238 Eh
Sum of electronic and zero-point Energies -2837.806112 Eh
Sum of electronic and thermal Energies -2837.755794 Eh
Sum of electronic and thermal Enthalpies -2837.754850 Eh
Sum of electronic and thermal Free Energies -2837.892709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0076 43.7435 -23.0661 51.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4953 164.1296 -172.9763 106.8324 -73.0652 -206.7011

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