GENERAL INFO

Title: /1Ni/E_h2o_o_iv/HS 1Ni_O-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194441
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26N4NiO2
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 5

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: -1087.61319044 Eh

Spin

S^2

S**2 before annihilation = 6.0171

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1652 4.9448 3.0080 6.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2780 -91.3255 -105.2416 -3.6052 3.7459 -6.3132

JOB |

Energies

Energy Value Units
SCF Done: -1087.61319044 Eh
Zero-point correction 0.410789 Eh
Thermal correction to Energy 0.432170 Eh
Thermal correction to Enthalpy 0.433115 Eh
Thermal correction to Gibbs Free Energy 0.362526 Eh
Sum of electronic and zero-point Energies -1087.202402 Eh
Sum of electronic and thermal Energies -1087.181020 Eh
Sum of electronic and thermal Enthalpies -1087.180076 Eh
Sum of electronic and thermal Free Energies -1087.250664 Eh

Spin

S^2

S**2 before annihilation = 6.0171

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1652 4.9448 3.0080 6.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2779 -91.3255 -105.2416 -3.6052 3.7459 -6.3132

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