GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/Scan_RO/Guess1_FAIL Guess1_FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8150
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 60 H 72 Al 2 N 2 O 10
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3675.85567268 Eh
Zero-point correction 1.238178 Eh
Thermal correction to Energy 1.308501 Eh
Thermal correction to Enthalpy 1.309445 Eh
Thermal correction to Gibbs Free Energy 1.136306 Eh
Sum of electronic and zero-point Energies -3674.617495 Eh
Sum of electronic and thermal Energies -3674.547171 Eh
Sum of electronic and thermal Enthalpies -3674.546227 Eh
Sum of electronic and thermal Free Energies -3674.719367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2896 -5.2342 25.1516 25.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.1928 -523.0370 -129.4057 -18.2077 40.6136 211.2024

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