GENERAL INFO

Title: IM2_N_q
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304721
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: -4251.72311075 Eh

Spin

S^2

S**2 before annihilation = 3.7816

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9779 -11.6953 -4.7382 15.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6530 -308.0750 -341.9108 -35.0272 -8.5272 -7.2804

JOB |

Energies

Energy Value Units
SCF Done: -4251.72311075 Eh
Zero-point correction 1.100562 Eh
Thermal correction to Energy 1.159910 Eh
Thermal correction to Enthalpy 1.160854 Eh
Thermal correction to Gibbs Free Energy 1.008749 Eh
Sum of electronic and zero-point Energies -4250.622548 Eh
Sum of electronic and thermal Energies -4250.563201 Eh
Sum of electronic and thermal Enthalpies -4250.562257 Eh
Sum of electronic and thermal Free Energies -4250.714362 Eh

Spin

S^2

S**2 before annihilation = 3.7816

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9779 -11.6953 -4.7382 15.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6530 -308.0750 -341.9108 -35.0272 -8.5273 -7.2804

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