GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_32a_31//ht_paper_misc/mult_test_molsimps/Ni_32a_31 OH//ht_paper_misc/mult_test_molsimps/Ni_32a_31/OH LS Ni_32a_31_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195535
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18N7NiO
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: 2 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: -1514.94702148 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0573 0.6645 3.1002 6.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1762 -95.1331 -147.8765 2.0065 24.0792 -0.7827

JOB |

Energies

Energy Value Units
SCF Done: -1514.94702148 Eh
Zero-point correction 0.381565 Eh
Thermal correction to Energy 0.407338 Eh
Thermal correction to Enthalpy 0.408282 Eh
Thermal correction to Gibbs Free Energy 0.325055 Eh
Sum of electronic and zero-point Energies -1514.565457 Eh
Sum of electronic and thermal Energies -1514.539684 Eh
Sum of electronic and thermal Enthalpies -1514.538739 Eh
Sum of electronic and thermal Free Energies -1514.621966 Eh

Spin

S^2

S**2 before annihilation = 0.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0573 0.6646 3.1002 6.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1763 -95.1331 -147.8765 2.0065 24.0792 -0.7827

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