GENERAL INFO

Title: IX1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C17H23CuN3O
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1098.50417907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4128 -3.1130 -1.9640 8.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0143 -107.6939 -114.8770 -15.6883 -9.6038 4.4165

JOB |

Energies

Energy Value Units
SCF Done: -1098.50417907 Eh
Zero-point correction 0.365933 Eh
Thermal correction to Energy 0.389488 Eh
Thermal correction to Enthalpy 0.390432 Eh
Thermal correction to Gibbs Free Energy 0.314288 Eh
Sum of electronic and zero-point Energies -1098.138246 Eh
Sum of electronic and thermal Energies -1098.114691 Eh
Sum of electronic and thermal Enthalpies -1098.113747 Eh
Sum of electronic and thermal Free Energies -1098.189891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4128 -3.1130 -1.9640 8.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0143 -107.6939 -114.8770 -15.6883 -9.6038 4.4165

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