GENERAL INFO

Title: /1Ni/E_oh_h2o_iii 1Ni_h2o-OH-iii-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194449
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27N4NiO2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1088.30699838 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4343 1.1138 4.9700 5.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4616 -87.6296 -110.0862 -4.0689 6.8386 -4.3807

JOB |

Energies

Energy Value Units
SCF Done: -1088.30699838 Eh
Zero-point correction 0.422948 Eh
Thermal correction to Energy 0.444409 Eh
Thermal correction to Enthalpy 0.445354 Eh
Thermal correction to Gibbs Free Energy 0.375578 Eh
Sum of electronic and zero-point Energies -1087.884051 Eh
Sum of electronic and thermal Energies -1087.862589 Eh
Sum of electronic and thermal Enthalpies -1087.861645 Eh
Sum of electronic and thermal Free Energies -1087.931420 Eh

Spin

S^2

S**2 before annihilation = 0.7801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4343 1.1138 4.9700 5.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4617 -87.6296 -110.0862 -4.0689 6.8386 -4.3807

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