GENERAL INFO

Title: /1Ni/E_h2o_h2o_iii 1Ni_H2O-III-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194434
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H28N4NiO2
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: 3 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: -1088.75519530 Eh

Spin

S^2

S**2 before annihilation = 0.7838

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3680 -1.7490 -2.9081 7.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8012 -74.1074 -80.9125 4.7635 -8.6391 -1.2448

JOB |

Energies

Energy Value Units
SCF Done: -1088.75519530 Eh
Zero-point correction 0.439131 Eh
Thermal correction to Energy 0.459960 Eh
Thermal correction to Enthalpy 0.460904 Eh
Thermal correction to Gibbs Free Energy 0.393393 Eh
Sum of electronic and zero-point Energies -1088.316064 Eh
Sum of electronic and thermal Energies -1088.295235 Eh
Sum of electronic and thermal Enthalpies -1088.294291 Eh
Sum of electronic and thermal Free Energies -1088.361802 Eh

Spin

S^2

S**2 before annihilation = 0.7838

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3680 -1.7490 -2.9081 7.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8012 -74.1074 -80.9125 4.7634 -8.6391 -1.2448

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