GENERAL INFO

Title: PC_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304718
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 4

JOB |

Energies

Energy Value Units
SCF Done: -4251.74240743 Eh

Spin

S^2

S**2 before annihilation = 3.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9751 -11.8840 -4.8705 16.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4157 -301.4000 -342.7772 -35.8375 -2.2255 -11.9743

JOB |

Energies

Energy Value Units
SCF Done: -4251.74240743 Eh
Zero-point correction 1.099208 Eh
Thermal correction to Energy 1.159513 Eh
Thermal correction to Enthalpy 1.160458 Eh
Thermal correction to Gibbs Free Energy 1.005120 Eh
Sum of electronic and zero-point Energies -4250.643199 Eh
Sum of electronic and thermal Energies -4250.582894 Eh
Sum of electronic and thermal Enthalpies -4250.581950 Eh
Sum of electronic and thermal Free Energies -4250.737288 Eh

Spin

S^2

S**2 before annihilation = 3.7810

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9751 -11.8840 -4.8705 16.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4158 -301.3998 -342.7772 -35.8374 -2.2255 -11.9743

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