GENERAL INFO

Title: Ni-17-OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193608
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 44 H 37 N 8 Ni 1 O 2
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: 4 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: -2456.28775467 Eh

Spin

S^2

S**2 before annihilation = 1.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9053 -0.0173 -3.2631 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
265.8358 259.3831 -283.3621 1.1354 4.9245 -6.0935

JOB |

Energies

Energy Value Units
SCF Done: -2456.28775467 Eh
Zero-point correction 0.732286 Eh
Thermal correction to Energy 0.779601 Eh
Thermal correction to Enthalpy 0.780545 Eh
Thermal correction to Gibbs Free Energy 0.649379 Eh
Sum of electronic and zero-point Energies -2455.555468 Eh
Sum of electronic and thermal Energies -2455.508154 Eh
Sum of electronic and thermal Enthalpies -2455.507209 Eh
Sum of electronic and thermal Free Energies -2455.638376 Eh

Spin

S^2

S**2 before annihilation = 1.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9053 -0.0173 -3.2631 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
265.8358 259.3832 -283.3621 1.1354 4.9245 -6.0935

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