GENERAL INFO

Title: VIII_singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C23H30CuN4O
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: -1386.13884354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3833 5.4976 4.3506 8.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4873 -157.8089 -160.9667 -2.7587 -7.2919 -2.0127

JOB |

Energies

Energy Value Units
SCF Done: -1386.13884354 Eh
Zero-point correction 0.481064 Eh
Thermal correction to Energy 0.512243 Eh
Thermal correction to Enthalpy 0.513187 Eh
Thermal correction to Gibbs Free Energy 0.418443 Eh
Sum of electronic and zero-point Energies -1385.657780 Eh
Sum of electronic and thermal Energies -1385.626601 Eh
Sum of electronic and thermal Enthalpies -1385.625656 Eh
Sum of electronic and thermal Free Energies -1385.720400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3833 5.4976 4.3506 8.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4873 -157.8088 -160.9667 -2.7586 -7.2919 -2.0127

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