GENERAL INFO

Title: /Isomerization/opt TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C46H39CoO2P2
Calculation type: Geometry optimization TS
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: -2754.59595731 Eh

Spin

S^2

S**2 before annihilation = 3.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5647 1.5209 -9.4821 9.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7315 -265.4275 -228.9156 6.5157 -14.2402 1.4584

JOB |

Energies

Energy Value Units
SCF Done: -2754.59595731 Eh
Zero-point correction 0.720426 Eh
Thermal correction to Energy 0.765644 Eh
Thermal correction to Enthalpy 0.766588 Eh
Thermal correction to Gibbs Free Energy 0.640225 Eh
Sum of electronic and zero-point Energies -2753.875531 Eh
Sum of electronic and thermal Energies -2753.830314 Eh
Sum of electronic and thermal Enthalpies -2753.829369 Eh
Sum of electronic and thermal Free Energies -2753.955732 Eh

Spin

S^2

S**2 before annihilation = 3.7709

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5647 1.5209 -9.4821 9.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7315 -265.4275 -228.9156 6.5157 -14.2401 1.4584

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