GENERAL INFO

Title: /cycle I8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493212
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25CuN3O
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: 1 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: -1594.99385232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1443 -7.2152 1.9690 22.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4218 -159.8749 -131.9311 24.6614 -7.1057 -4.7380

JOB |

Energies

Energy Value Units
SCF Done: -1594.99385232 Eh
Zero-point correction 0.478926 Eh
Thermal correction to Energy 0.509504 Eh
Thermal correction to Enthalpy 0.510449 Eh
Thermal correction to Gibbs Free Energy 0.414851 Eh
Sum of electronic and zero-point Energies -1594.514926 Eh
Sum of electronic and thermal Energies -1594.484348 Eh
Sum of electronic and thermal Enthalpies -1594.483404 Eh
Sum of electronic and thermal Free Energies -1594.579001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1443 -7.2152 1.9690 22.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4219 -159.8749 -131.9311 24.6614 -7.1056 -4.7380

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