GENERAL INFO

Title: /Pathway_c5c4_cat Int4C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36293
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: -4796.32245541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8908 3.6563 2.4549 5.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.8070 -325.3640 -316.3283 -12.8239 -9.9710 -1.0427

JOB |

Energies

Energy Value Units
SCF Done: -4796.32245540 Eh
Zero-point correction 0.732981 Eh
Thermal correction to Energy 0.777825 Eh
Thermal correction to Enthalpy 0.778769 Eh
Thermal correction to Gibbs Free Energy 0.654365 Eh
Sum of electronic and zero-point Energies -4795.589474 Eh
Sum of electronic and thermal Energies -4795.544631 Eh
Sum of electronic and thermal Enthalpies -4795.543687 Eh
Sum of electronic and thermal Free Energies -4795.668090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8908 3.6563 2.4549 5.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.8068 -325.3639 -316.3283 -12.8239 -9.9710 -1.0427

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