GENERAL INFO

Title: /1Ni/Eoh_oh/LS 1Ni_OHOH-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194440
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: -1087.64975399 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 0.1569 9.3475 9.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4988 -89.5520 -110.9715 -3.6876 4.2013 -3.9034

JOB |

Energies

Energy Value Units
SCF Done: -1087.64975399 Eh
Zero-point correction 0.413386 Eh
Thermal correction to Energy 0.433191 Eh
Thermal correction to Enthalpy 0.434135 Eh
Thermal correction to Gibbs Free Energy 0.369073 Eh
Sum of electronic and zero-point Energies -1087.236368 Eh
Sum of electronic and thermal Energies -1087.216563 Eh
Sum of electronic and thermal Enthalpies -1087.215619 Eh
Sum of electronic and thermal Free Energies -1087.280681 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 0.1569 9.3475 9.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4988 -89.5520 -110.9715 -3.6876 4.2013 -3.9034

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