GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ni_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Ni_oct_desorbed_1_/OH LS Ni_oct_desorbed_1_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195532
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19N6NiO5
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: -1952.53837913 Eh

Spin

S^2

S**2 before annihilation = 0.7932

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0255 3.6815 21.6630 23.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4023 -270.3523 -208.7150 -26.9688 16.1798 29.7816

JOB |

Energies

Energy Value Units
SCF Done: -1952.53837913 Eh
Zero-point correction 0.429324 Eh
Thermal correction to Energy 0.462012 Eh
Thermal correction to Enthalpy 0.462957 Eh
Thermal correction to Gibbs Free Energy 0.363314 Eh
Sum of electronic and zero-point Energies -1952.109055 Eh
Sum of electronic and thermal Energies -1952.076367 Eh
Sum of electronic and thermal Enthalpies -1952.075423 Eh
Sum of electronic and thermal Free Energies -1952.175065 Eh

Spin

S^2

S**2 before annihilation = 0.7932

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0255 3.6815 21.6630 23.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4023 -270.3524 -208.7150 -26.9688 16.1798 29.7816

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