GENERAL INFO

Title: /Isomerization/opt B_E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C46H39CoO2P2
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: -2754.61212122 Eh

Spin

S^2

S**2 before annihilation = 3.7910

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5501 2.6993 -9.2414 9.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0773 -266.4100 -227.4027 10.2734 -16.5343 3.1814

JOB |

Energies

Energy Value Units
SCF Done: -2754.61212122 Eh
Zero-point correction 0.722686 Eh
Thermal correction to Energy 0.768015 Eh
Thermal correction to Enthalpy 0.768959 Eh
Thermal correction to Gibbs Free Energy 0.641268 Eh
Sum of electronic and zero-point Energies -2753.889435 Eh
Sum of electronic and thermal Energies -2753.844106 Eh
Sum of electronic and thermal Enthalpies -2753.843162 Eh
Sum of electronic and thermal Free Energies -2753.970854 Eh

Spin

S^2

S**2 before annihilation = 3.7910

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5501 2.6993 -9.2414 9.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0773 -266.4100 -227.4027 10.2734 -16.5343 3.1814

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