GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_oct_desorbed_1_ Ni_pbp_1_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195531
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18N6NiO4
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 3

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: -1876.76254562 Eh

Spin

S^2

S**2 before annihilation = 2.0050

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 18.4281 -0.4766 18.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0797 -147.3727 -293.0403 0.0056 0.0771 -5.1353

JOB |

Energies

Energy Value Units
SCF Done: -1876.76254562 Eh
Zero-point correction 0.414273 Eh
Thermal correction to Energy 0.445957 Eh
Thermal correction to Enthalpy 0.446901 Eh
Thermal correction to Gibbs Free Energy 0.347263 Eh
Sum of electronic and zero-point Energies -1876.348273 Eh
Sum of electronic and thermal Energies -1876.316589 Eh
Sum of electronic and thermal Enthalpies -1876.315645 Eh
Sum of electronic and thermal Free Energies -1876.415282 Eh

Spin

S^2

S**2 before annihilation = 2.0050

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 18.4281 -0.4766 18.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0796 -147.3727 -293.0403 0.0055 0.0771 -5.1353

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