GENERAL INFO

Title: /protodemetalation/opt F_anti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35445
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: -3927.36332127 Eh

Spin

S^2

S**2 before annihilation = 3.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1034 22.4685 -28.7528 36.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.7856 -346.2086 -385.6231 33.9140 -38.4880 32.4400

JOB |

Energies

Energy Value Units
SCF Done: -3927.36332127 Eh
Zero-point correction 1.026799 Eh
Thermal correction to Energy 1.090688 Eh
Thermal correction to Enthalpy 1.091632 Eh
Thermal correction to Gibbs Free Energy 0.923680 Eh
Sum of electronic and zero-point Energies -3926.336522 Eh
Sum of electronic and thermal Energies -3926.272633 Eh
Sum of electronic and thermal Enthalpies -3926.271689 Eh
Sum of electronic and thermal Free Energies -3926.439641 Eh

Spin

S^2

S**2 before annihilation = 3.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1034 22.4685 -28.7528 36.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.7856 -346.2086 -385.6231 33.9140 -38.4880 32.4400

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