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 HS Ni_32a_31_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195536
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 4

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: -1514.92646760 Eh

Spin

S^2

S**2 before annihilation = 3.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6757 -0.0030 -0.3566 7.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6285 -95.1753 -146.1570 1.8711 -22.9882 0.2046

JOB |

Energies

Energy Value Units
SCF Done: -1514.92646760 Eh
Zero-point correction 0.379833 Eh
Thermal correction to Energy 0.406113 Eh
Thermal correction to Enthalpy 0.407057 Eh
Thermal correction to Gibbs Free Energy 0.321800 Eh
Sum of electronic and zero-point Energies -1514.546635 Eh
Sum of electronic and thermal Energies -1514.520355 Eh
Sum of electronic and thermal Enthalpies -1514.519410 Eh
Sum of electronic and thermal Free Energies -1514.604668 Eh

Spin

S^2

S**2 before annihilation = 3.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6757 -0.0030 -0.3566 7.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6285 -95.1754 -146.1570 1.8711 -22.9881 0.2046

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