GENERAL INFO

Title: IC_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304648
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: -3629.71965087 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3749 -2.0727 1.0508 18.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6063 -234.5789 -254.1689 -3.0632 -6.2415 -4.3438

JOB |

Energies

Energy Value Units
SCF Done: -3629.71965087 Eh
Zero-point correction 0.771311 Eh
Thermal correction to Energy 0.811856 Eh
Thermal correction to Enthalpy 0.812800 Eh
Thermal correction to Gibbs Free Energy 0.700609 Eh
Sum of electronic and zero-point Energies -3628.948340 Eh
Sum of electronic and thermal Energies -3628.907795 Eh
Sum of electronic and thermal Enthalpies -3628.906851 Eh
Sum of electronic and thermal Free Energies -3629.019042 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.9224 -2.3617 2.1494 21.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6063 -234.5789 -254.1688 -3.0632 -6.2415 -4.3438

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