GENERAL INFO

Title: /1Ni/E_h2o_o_iv/LS 1Ni_O-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194442
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 1

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: -1087.65170490 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 1.7188 6.9279 7.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1983 -96.9978 -102.1462 -2.7934 -0.8290 3.4251

JOB |

Energies

Energy Value Units
SCF Done: -1087.65170490 Eh
Zero-point correction 0.413284 Eh
Thermal correction to Energy 0.433142 Eh
Thermal correction to Enthalpy 0.434086 Eh
Thermal correction to Gibbs Free Energy 0.368986 Eh
Sum of electronic and zero-point Energies -1087.238421 Eh
Sum of electronic and thermal Energies -1087.218563 Eh
Sum of electronic and thermal Enthalpies -1087.217619 Eh
Sum of electronic and thermal Free Energies -1087.282719 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 1.7188 6.9279 7.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1985 -96.9978 -102.1463 -2.7934 -0.8290 3.4251

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