GENERAL INFO

Title: /Pathway_c4c5_cat Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
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: -4796.27945877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1480 -0.3423 12.6956 14.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.8630 -305.7336 -352.4370 -12.9177 -34.6854 -44.3513

JOB |

Energies

Energy Value Units
SCF Done: -4796.27945877 Eh
Zero-point correction 0.733999 Eh
Thermal correction to Energy 0.778554 Eh
Thermal correction to Enthalpy 0.779498 Eh
Thermal correction to Gibbs Free Energy 0.656575 Eh
Sum of electronic and zero-point Energies -4795.545460 Eh
Sum of electronic and thermal Energies -4795.500905 Eh
Sum of electronic and thermal Enthalpies -4795.499960 Eh
Sum of electronic and thermal Free Energies -4795.622884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1480 -0.3423 12.6956 14.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.8633 -305.7337 -352.4371 -12.9177 -34.6854 -44.3512

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