GENERAL INFO

Title: IC_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304729
Program: Gaussian 16 ES64L-G16RevA.03
Author: Yohei, Kametani
Formula: C33H45CuN6O5
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -3629.71470483 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7775 -1.4668 0.7450 22.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6541 -235.8246 -252.5181 -3.8207 -4.2291 -6.6405

JOB |

Energies

Energy Value Units
SCF Done: -3629.71470483 Eh
Zero-point correction 0.772021 Eh
Thermal correction to Energy 0.812404 Eh
Thermal correction to Enthalpy 0.813348 Eh
Thermal correction to Gibbs Free Energy 0.701650 Eh
Sum of electronic and zero-point Energies -3628.942684 Eh
Sum of electronic and thermal Energies -3628.902301 Eh
Sum of electronic and thermal Enthalpies -3628.901357 Eh
Sum of electronic and thermal Free Energies -3629.013055 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7775 -1.4668 0.7450 22.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6540 -235.8246 -252.5181 -3.8206 -4.2291 -6.6405

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