GENERAL INFO

Title: /Pathway_c5c4_cat Int3C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Villar-Yanez, Alba
Formula: C38H42AlBrNO6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -4796.31144320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0551 -0.8360 -2.5456 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.4785 -311.3183 -309.1031 -0.3417 2.0000 -2.2988

JOB |

Energies

Energy Value Units
SCF Done: -4796.31144320 Eh
Zero-point correction 0.732556 Eh
Thermal correction to Energy 0.777032 Eh
Thermal correction to Enthalpy 0.777976 Eh
Thermal correction to Gibbs Free Energy 0.655993 Eh
Sum of electronic and zero-point Energies -4795.578887 Eh
Sum of electronic and thermal Energies -4795.534412 Eh
Sum of electronic and thermal Enthalpies -4795.533467 Eh
Sum of electronic and thermal Free Energies -4795.655451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0551 -0.8360 -2.5456 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.4785 -311.3182 -309.1031 -0.3417 2.0000 -2.2988

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