GENERAL INFO

Title: /Pathway_c4c5_cat Int5_k1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36228
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: -4796.29893899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2483 2.2991 -2.0036 6.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.5208 -325.3158 -307.8583 11.5851 10.2167 -6.4260

JOB |

Energies

Energy Value Units
SCF Done: -4796.29893899 Eh
Zero-point correction 0.733972 Eh
Thermal correction to Energy 0.778119 Eh
Thermal correction to Enthalpy 0.779063 Eh
Thermal correction to Gibbs Free Energy 0.657670 Eh
Sum of electronic and zero-point Energies -4795.564967 Eh
Sum of electronic and thermal Energies -4795.520820 Eh
Sum of electronic and thermal Enthalpies -4795.519876 Eh
Sum of electronic and thermal Free Energies -4795.641269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2482 2.2991 -2.0036 6.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.5212 -325.3159 -307.8584 11.5850 10.2167 -6.4260

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