GENERAL INFO

Title: /1Ni/E_h2o_oh_iii/LS 1Ni_OH-LS-axial-retry
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194436
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 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: -1088.30385963 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3507 -6.9030 4.5932 9.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2757 -91.9648 -101.5690 -4.8142 -6.7824 5.5739

JOB |

Energies

Energy Value Units
SCF Done: -1088.30385963 Eh
Zero-point correction 0.424516 Eh
Thermal correction to Energy 0.445578 Eh
Thermal correction to Enthalpy 0.446522 Eh
Thermal correction to Gibbs Free Energy 0.378213 Eh
Sum of electronic and zero-point Energies -1087.879343 Eh
Sum of electronic and thermal Energies -1087.858282 Eh
Sum of electronic and thermal Enthalpies -1087.857338 Eh
Sum of electronic and thermal Free Energies -1087.925646 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3507 -6.9030 4.5932 9.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2757 -91.9648 -101.5690 -4.8142 -6.7824 5.5739

Report data Creative Commons License
This HTML file Creative Commons License