GENERAL INFO

Title: /1Ni/E_h2o_oh_iii/HS 1Ni_OH-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194435
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 4

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: -1088.28190419 Eh

Spin

S^2

S**2 before annihilation = 3.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8801 6.3334 0.5763 6.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7074 -96.5982 -97.8107 -3.5916 4.6952 -5.6856

JOB |

Energies

Energy Value Units
SCF Done: -1088.28190419 Eh
Zero-point correction 0.421736 Eh
Thermal correction to Energy 0.443579 Eh
Thermal correction to Enthalpy 0.444523 Eh
Thermal correction to Gibbs Free Energy 0.373532 Eh
Sum of electronic and zero-point Energies -1087.860168 Eh
Sum of electronic and thermal Energies -1087.838325 Eh
Sum of electronic and thermal Enthalpies -1087.837381 Eh
Sum of electronic and thermal Free Energies -1087.908372 Eh

Spin

S^2

S**2 before annihilation = 3.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8801 6.3334 0.5763 6.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7075 -96.5982 -97.8107 -3.5916 4.6952 -5.6856

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