GENERAL INFO

Title: /1Ni/E_o_oh_v/LS 1Ni_OHO-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194445
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 2

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: -1086.97738287 Eh

Spin

S^2

S**2 before annihilation = 0.7653

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5310 3.3655 8.2978 9.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5949 -93.9647 -107.6558 -2.1297 -0.4279 1.6935

JOB |

Energies

Energy Value Units
SCF Done: -1086.97738287 Eh
Zero-point correction 0.401112 Eh
Thermal correction to Energy 0.420560 Eh
Thermal correction to Enthalpy 0.421504 Eh
Thermal correction to Gibbs Free Energy 0.356597 Eh
Sum of electronic and zero-point Energies -1086.576270 Eh
Sum of electronic and thermal Energies -1086.556823 Eh
Sum of electronic and thermal Enthalpies -1086.555879 Eh
Sum of electronic and thermal Free Energies -1086.620786 Eh

Spin

S^2

S**2 before annihilation = 0.7653

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5310 3.3655 8.2978 9.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5949 -93.9647 -107.6558 -2.1297 -0.4279 1.6935

Report data Creative Commons License
This HTML file Creative Commons License