GENERAL INFO

Title: 26_TS12i-C_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60027
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C109H89CuFeN2NiO6P3
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -6284.70343831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6941 -12.7680 -1.2079 13.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-527.4942 -696.7454 -625.7737 7.0963 -10.0936 -6.6101

JOB |

Energies

Energy Value Units
SCF Done: -6284.70343831 Eh
Zero-point correction 1.691141 Eh
Thermal correction to Energy 1.799124 Eh
Thermal correction to Enthalpy 1.800068 Eh
Thermal correction to Gibbs Free Energy 1.537871 Eh
Sum of electronic and zero-point Energies -6283.012298 Eh
Sum of electronic and thermal Energies -6282.904314 Eh
Sum of electronic and thermal Enthalpies -6282.903370 Eh
Sum of electronic and thermal Free Energies -6283.165567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6941 -12.7680 -1.2079 13.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-527.4942 -696.7455 -625.7737 7.0963 -10.0936 -6.6101

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