GENERAL INFO

Title: /other_bases/NMeMor NMeMor-proS-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53534
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: -2838.62497701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5301 42.9707 18.0733 49.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0199 121.5739 -223.0201 113.2159 81.2204 165.9145

JOB |

Energies

Energy Value Units
SCF Done: -2838.62497701 Eh
Zero-point correction 0.822547 Eh
Thermal correction to Energy 0.872930 Eh
Thermal correction to Enthalpy 0.873875 Eh
Thermal correction to Gibbs Free Energy 0.735253 Eh
Sum of electronic and zero-point Energies -2837.802430 Eh
Sum of electronic and thermal Energies -2837.752047 Eh
Sum of electronic and thermal Enthalpies -2837.751102 Eh
Sum of electronic and thermal Free Energies -2837.889724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5301 42.9707 18.0733 49.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0198 121.5735 -223.0202 113.2159 81.2204 165.9145

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