GENERAL INFO

Title: //tpssh_molsimps Ni_3a1_2_//tpssh_molsimps/Ni_3a1_2_ OOH//tpssh_molsimps/Ni_3a1_2_/OOH LS Ni_3a1_2_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197210
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25N6NiO2
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: -1882.53422058 Eh

Spin

S^2

S**2 before annihilation = 1.7486

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3541 0.7308 -6.3830 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2873 -144.9687 -164.9475 6.4558 -2.0380 4.0995

JOB |

Energies

Energy Value Units
SCF Done: -1882.53422058 Eh
Zero-point correction 0.510211 Eh
Thermal correction to Energy 0.544976 Eh
Thermal correction to Enthalpy 0.545920 Eh
Thermal correction to Gibbs Free Energy 0.439756 Eh
Sum of electronic and zero-point Energies -1882.024009 Eh
Sum of electronic and thermal Energies -1881.989244 Eh
Sum of electronic and thermal Enthalpies -1881.988300 Eh
Sum of electronic and thermal Free Energies -1882.094465 Eh

Spin

S^2

S**2 before annihilation = 1.7486

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3541 0.7308 -6.3830 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2873 -144.9688 -164.9475 6.4558 -2.0380 4.0995

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