GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/TS_RO TS_RO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8145
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 60 H 72 Al 2 N 2 O 10
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -3676.64537380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0476 -3.1803 10.2717 10.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.5765 -498.2817 -304.7071 -38.1065 18.3389 69.5439

JOB |

Energies

Energy Value Units
SCF Done: -3676.64537380 Eh
Zero-point correction 1.225348 Eh
Thermal correction to Energy 1.297075 Eh
Thermal correction to Enthalpy 1.298019 Eh
Thermal correction to Gibbs Free Energy 1.121229 Eh
Sum of electronic and zero-point Energies -3675.420026 Eh
Sum of electronic and thermal Energies -3675.348299 Eh
Sum of electronic and thermal Enthalpies -3675.347355 Eh
Sum of electronic and thermal Free Energies -3675.524144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0476 -3.1803 10.2717 10.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.5765 -498.2817 -304.7073 -38.1064 18.3388 69.5436

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