GENERAL INFO

Title: TOL_INTHOMO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28954
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: -2787.04601997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4746 1.0039 -2.1409 2.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.1174 -336.7145 -395.4996 -7.5958 9.0962 6.2089

JOB |

Energies

Energy Value Units
SCF Done: -2787.04601997 Eh
Zero-point correction 1.032503 Eh
Thermal correction to Energy 1.098218 Eh
Thermal correction to Enthalpy 1.099162 Eh
Thermal correction to Gibbs Free Energy 0.930506 Eh
Sum of electronic and zero-point Energies -2786.013517 Eh
Sum of electronic and thermal Energies -2785.947802 Eh
Sum of electronic and thermal Enthalpies -2785.946858 Eh
Sum of electronic and thermal Free Energies -2786.115514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4746 1.0039 -2.1409 2.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.1174 -336.7145 -395.4996 -7.5958 9.0962 6.2089

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