GENERAL INFO

Title: PC_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304726
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: -4251.74294437 Eh

Spin

S^2

S**2 before annihilation = 1.7691

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2839 -4.5488 -3.3367 12.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4913 -326.7012 -346.6037 -16.4968 1.5486 -9.3802

JOB |

Energies

Energy Value Units
SCF Done: -4251.74294437 Eh
Zero-point correction 1.100247 Eh
Thermal correction to Energy 1.160069 Eh
Thermal correction to Enthalpy 1.161013 Eh
Thermal correction to Gibbs Free Energy 1.007235 Eh
Sum of electronic and zero-point Energies -4250.642697 Eh
Sum of electronic and thermal Energies -4250.582875 Eh
Sum of electronic and thermal Enthalpies -4250.581931 Eh
Sum of electronic and thermal Free Energies -4250.735710 Eh

Spin

S^2

S**2 before annihilation = 1.7691

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5557 -4.4229 -2.7793 12.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4914 -326.7012 -346.6037 -16.4968 1.5486 -9.3802

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