GENERAL INFO

Title: /protodemetalation/opt E_anti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C61H57ClCoNO3P2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

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: -3927.37268430 Eh

Spin

S^2

S**2 before annihilation = 3.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9453 31.4046 -35.2585 47.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.2766 -322.5890 -414.4042 61.8307 -57.5686 39.1728

JOB |

Energies

Energy Value Units
SCF Done: -3927.37268430 Eh
Zero-point correction 1.029482 Eh
Thermal correction to Energy 1.093023 Eh
Thermal correction to Enthalpy 1.093968 Eh
Thermal correction to Gibbs Free Energy 0.928382 Eh
Sum of electronic and zero-point Energies -3926.343202 Eh
Sum of electronic and thermal Energies -3926.279661 Eh
Sum of electronic and thermal Enthalpies -3926.278717 Eh
Sum of electronic and thermal Free Energies -3926.444302 Eh

Spin

S^2

S**2 before annihilation = 3.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9453 31.4046 -35.2585 47.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.2766 -322.5891 -414.4042 61.8307 -57.5686 39.1728

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