GENERAL INFO

Title: //tpssh_molsimps Ni_31a_22//tpssh_molsimps/Ni_31a_22 OH//tpssh_molsimps/Ni_31a_22/OH LS Ni_31a_22_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197085
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H22N4NiO3
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: 1 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: -1732.39162492 Eh

Spin

S^2

S**2 before annihilation = 0.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4008 0.0560 16.8108 17.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6977 -165.7432 -209.0705 15.9762 -13.2517 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -1732.39162492 Eh
Zero-point correction 0.453050 Eh
Thermal correction to Energy 0.483492 Eh
Thermal correction to Enthalpy 0.484436 Eh
Thermal correction to Gibbs Free Energy 0.390629 Eh
Sum of electronic and zero-point Energies -1731.938575 Eh
Sum of electronic and thermal Energies -1731.908133 Eh
Sum of electronic and thermal Enthalpies -1731.907189 Eh
Sum of electronic and thermal Free Energies -1732.000996 Eh

Spin

S^2

S**2 before annihilation = 0.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4008 0.0560 16.8108 17.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6977 -165.7432 -209.0705 15.9762 -13.2517 1.1354

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