GENERAL INFO

Title: /Pathway_c5c4_cat Int1_k2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36300
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: -4796.28781513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -1.4175 -5.9608 6.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.6294 -328.2126 -303.8687 -2.2583 0.7121 -7.2143

JOB |

Energies

Energy Value Units
SCF Done: -4796.28781513 Eh
Zero-point correction 0.732041 Eh
Thermal correction to Energy 0.776340 Eh
Thermal correction to Enthalpy 0.777284 Eh
Thermal correction to Gibbs Free Energy 0.657189 Eh
Sum of electronic and zero-point Energies -4795.555774 Eh
Sum of electronic and thermal Energies -4795.511475 Eh
Sum of electronic and thermal Enthalpies -4795.510531 Eh
Sum of electronic and thermal Free Energies -4795.630626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -1.4175 -5.9608 6.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.6291 -328.2124 -303.8686 -2.2582 0.7121 -7.2143

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