GENERAL INFO

Title: TOL_INTHOMOb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C48H62BCuN10O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2787.04720725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0919 -0.8550 0.1317 4.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.5251 -362.1884 -396.0334 -1.2813 2.9223 -5.8935

JOB |

Energies

Energy Value Units
SCF Done: -2787.04720725 Eh
Zero-point correction 1.033203 Eh
Thermal correction to Energy 1.099332 Eh
Thermal correction to Enthalpy 1.100276 Eh
Thermal correction to Gibbs Free Energy 0.931237 Eh
Sum of electronic and zero-point Energies -2786.014004 Eh
Sum of electronic and thermal Energies -2785.947875 Eh
Sum of electronic and thermal Enthalpies -2785.946931 Eh
Sum of electronic and thermal Free Energies -2786.115971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0919 -0.8550 0.1317 4.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.5251 -362.1884 -396.0334 -1.2813 2.9223 -5.8935

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