GENERAL INFO

Title: /1Ni/E_oh_h2o_iv 1Ni_h2o-OH-IV-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194448
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: 3 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: -1088.08827688 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6202 2.5058 2.8839 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2209 -73.5563 -89.4061 -1.3330 5.1627 -11.2862

JOB |

Energies

Energy Value Units
SCF Done: -1088.08827688 Eh
Zero-point correction 0.427104 Eh
Thermal correction to Energy 0.447036 Eh
Thermal correction to Enthalpy 0.447980 Eh
Thermal correction to Gibbs Free Energy 0.382846 Eh
Sum of electronic and zero-point Energies -1087.661173 Eh
Sum of electronic and thermal Energies -1087.641241 Eh
Sum of electronic and thermal Enthalpies -1087.640297 Eh
Sum of electronic and thermal Free Energies -1087.705430 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6202 2.5058 2.8839 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2209 -73.5563 -89.4061 -1.3330 5.1627 -11.2862

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