GENERAL INFO

Title: //tpssh_molsimps Ni_3a1_2_//tpssh_molsimps/Ni_3a1_2_ OH//tpssh_molsimps/Ni_3a1_2_/OH LS Ni_3a1_2_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197212
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25N6NiO
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: -1807.37469985 Eh

Spin

S^2

S**2 before annihilation = 1.6497

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8215 -2.4864 5.5927 9.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7625 -127.1796 -159.6065 1.7089 -2.3324 -0.7888

JOB |

Energies

Energy Value Units
SCF Done: -1807.37469985 Eh
Zero-point correction 0.505896 Eh
Thermal correction to Energy 0.539034 Eh
Thermal correction to Enthalpy 0.539978 Eh
Thermal correction to Gibbs Free Energy 0.438093 Eh
Sum of electronic and zero-point Energies -1806.868804 Eh
Sum of electronic and thermal Energies -1806.835666 Eh
Sum of electronic and thermal Enthalpies -1806.834722 Eh
Sum of electronic and thermal Free Energies -1806.936606 Eh

Spin

S^2

S**2 before annihilation = 1.6497

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8215 -2.4864 5.5927 9.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7625 -127.1796 -159.6065 1.7089 -2.3324 -0.7888

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