GENERAL INFO

Title: IM2_N_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304722
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: -4251.72173844 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9509 -9.0260 -5.0309 15.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9910 -311.2990 -346.2315 -27.7133 0.3138 -7.1189

JOB |

Energies

Energy Value Units
SCF Done: -4251.72173844 Eh
Zero-point correction 1.099124 Eh
Thermal correction to Energy 1.158703 Eh
Thermal correction to Enthalpy 1.159647 Eh
Thermal correction to Gibbs Free Energy 1.007000 Eh
Sum of electronic and zero-point Energies -4250.622614 Eh
Sum of electronic and thermal Energies -4250.563036 Eh
Sum of electronic and thermal Enthalpies -4250.562092 Eh
Sum of electronic and thermal Free Energies -4250.714738 Eh

Spin

S^2

S**2 before annihilation = 0.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9509 -9.0260 -5.0309 15.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9910 -311.2990 -346.2315 -27.7132 0.3137 -7.1189

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