GENERAL INFO

Title: CuONHO-ArO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305484
Program: Gaussian 16 ES64L-G16RevA.03
Author: Yohei, Kametani
Formula: C47H67CuN6O6
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: -4251.73911749 Eh

Spin

S^2

S**2 before annihilation = 0.7720

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4639 2.1322 -6.1371 9.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2094 -327.2695 -349.5907 -14.6786 5.6253 -0.3845

JOB |

Energies

Energy Value Units
SCF Done: -4251.73911749 Eh
Zero-point correction 1.101422 Eh
Thermal correction to Energy 1.160584 Eh
Thermal correction to Enthalpy 1.161529 Eh
Thermal correction to Gibbs Free Energy 1.008202 Eh
Sum of electronic and zero-point Energies -4250.637695 Eh
Sum of electronic and thermal Energies -4250.578533 Eh
Sum of electronic and thermal Enthalpies -4250.577589 Eh
Sum of electronic and thermal Free Energies -4250.730915 Eh

Spin

S^2

S**2 before annihilation = 0.7720

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4638 2.1322 -6.1371 9.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2091 -327.2696 -349.5908 -14.6786 5.6252 -0.3844

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