GENERAL INFO

Title: /protodemetalation/opt E_syn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35444
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: -3927.38748767 Eh

Spin

S^2

S**2 before annihilation = 3.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6498 7.0824 -23.3551 30.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1718 -324.3005 -419.7572 56.9967 -13.0356 -56.8648

JOB |

Energies

Energy Value Units
SCF Done: -3927.38748767 Eh
Zero-point correction 1.027043 Eh
Thermal correction to Energy 1.090943 Eh
Thermal correction to Enthalpy 1.091887 Eh
Thermal correction to Gibbs Free Energy 0.924533 Eh
Sum of electronic and zero-point Energies -3926.360445 Eh
Sum of electronic and thermal Energies -3926.296545 Eh
Sum of electronic and thermal Enthalpies -3926.295600 Eh
Sum of electronic and thermal Free Energies -3926.462955 Eh

Spin

S^2

S**2 before annihilation = 3.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6498 7.0824 -23.3551 30.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1718 -324.3005 -419.7572 56.9967 -13.0356 -56.8648

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