GENERAL INFO

Title: /1Ni/E_o_oh_v/HS 1Ni_OHO-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194444
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25N4NiO2
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 6

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: -1086.91953766 Eh

Spin

S^2

S**2 before annihilation = 8.7734

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 -0.3464 5.0173 5.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6417 -86.9186 -113.0385 -4.2152 -3.1114 4.5126

JOB |

Energies

Energy Value Units
SCF Done: -1086.91953766 Eh
Zero-point correction 0.397215 Eh
Thermal correction to Energy 0.418384 Eh
Thermal correction to Enthalpy 0.419328 Eh
Thermal correction to Gibbs Free Energy 0.348707 Eh
Sum of electronic and zero-point Energies -1086.522323 Eh
Sum of electronic and thermal Energies -1086.501153 Eh
Sum of electronic and thermal Enthalpies -1086.500209 Eh
Sum of electronic and thermal Free Energies -1086.570831 Eh

Spin

S^2

S**2 before annihilation = 8.7734

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 -0.3464 5.0173 5.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6417 -86.9186 -113.0385 -4.2152 -3.1114 4.5126

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