GENERAL INFO

Title: /Isomerization/opt A_Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35455
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: -2754.60967693 Eh

Spin

S^2

S**2 before annihilation = 3.7811

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1902 0.1512 -7.0390 7.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8174 -260.6448 -237.5376 1.4674 -20.8357 -3.4197

JOB |

Energies

Energy Value Units
SCF Done: -2754.60967693 Eh
Zero-point correction 0.721989 Eh
Thermal correction to Energy 0.767622 Eh
Thermal correction to Enthalpy 0.768566 Eh
Thermal correction to Gibbs Free Energy 0.640476 Eh
Sum of electronic and zero-point Energies -2753.887688 Eh
Sum of electronic and thermal Energies -2753.842055 Eh
Sum of electronic and thermal Enthalpies -2753.841111 Eh
Sum of electronic and thermal Free Energies -2753.969201 Eh

Spin

S^2

S**2 before annihilation = 3.7811

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1902 0.1512 -7.0390 7.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8174 -260.6448 -237.5376 1.4674 -20.8357 -3.4197

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