GENERAL INFO

Title: //tpssh_molsimps Ni_31a_13//tpssh_molsimps/Ni_31a_13 OOH//tpssh_molsimps/Ni_31a_13/OOH LS Ni_31a_13_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197170
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N6NiO5
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: 0 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: -2029.88469348 Eh

Spin

S^2

S**2 before annihilation = 1.3158

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6930 -3.4617 16.1851 16.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8730 -202.8167 -255.6672 0.1588 12.0872 -32.6973

JOB |

Energies

Energy Value Units
SCF Done: -2029.88469348 Eh
Zero-point correction 0.461327 Eh
Thermal correction to Energy 0.496843 Eh
Thermal correction to Enthalpy 0.497787 Eh
Thermal correction to Gibbs Free Energy 0.390920 Eh
Sum of electronic and zero-point Energies -2029.423367 Eh
Sum of electronic and thermal Energies -2029.387851 Eh
Sum of electronic and thermal Enthalpies -2029.386907 Eh
Sum of electronic and thermal Free Energies -2029.493773 Eh

Spin

S^2

S**2 before annihilation = 1.3158

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6930 -3.4617 16.1851 16.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8730 -202.8167 -255.6672 0.1588 12.0872 -32.6973

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