GENERAL INFO

Title: /other_bases/NMeMor NMeMor-proR-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53540
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: -2838.62500366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7397 45.6591 -21.2111 52.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8126 205.1766 -188.5661 105.0786 -68.3824 -202.9872

JOB |

Energies

Energy Value Units
SCF Done: -2838.62500366 Eh
Zero-point correction 0.822730 Eh
Thermal correction to Energy 0.872944 Eh
Thermal correction to Enthalpy 0.873889 Eh
Thermal correction to Gibbs Free Energy 0.736516 Eh
Sum of electronic and zero-point Energies -2837.802274 Eh
Sum of electronic and thermal Energies -2837.752059 Eh
Sum of electronic and thermal Enthalpies -2837.751115 Eh
Sum of electronic and thermal Free Energies -2837.888488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7397 45.6591 -21.2111 52.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8127 205.1765 -188.5661 105.0785 -68.3823 -202.9871

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