GENERAL INFO

Title: IM1_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304724
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: -4251.74665573 Eh

Spin

S^2

S**2 before annihilation = 0.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9901 -11.5898 -0.2804 11.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0758 -297.2975 -345.4864 -34.7966 11.7530 -14.2728

JOB |

Energies

Energy Value Units
SCF Done: -4251.74665573 Eh
Zero-point correction 1.100312 Eh
Thermal correction to Energy 1.159552 Eh
Thermal correction to Enthalpy 1.160497 Eh
Thermal correction to Gibbs Free Energy 1.007575 Eh
Sum of electronic and zero-point Energies -4250.646344 Eh
Sum of electronic and thermal Energies -4250.587103 Eh
Sum of electronic and thermal Enthalpies -4250.586159 Eh
Sum of electronic and thermal Free Energies -4250.739081 Eh

Spin

S^2

S**2 before annihilation = 0.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9901 -11.5898 -0.2804 11.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0759 -297.2975 -345.4864 -34.7965 11.7530 -14.2727

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