GENERAL INFO

Title: //tpssh_molsimps Ni_3a1_2_//tpssh_molsimps/Ni_3a1_2_ VAC//tpssh_molsimps/Ni_3a1_2_/VAC HS Ni_3a1_2_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197211
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H24N6Ni
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 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: -1731.60247129 Eh

Spin

S^2

S**2 before annihilation = 2.0051

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6049 -5.0592 2.6790 6.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5943 -125.7167 -145.9422 -0.6981 0.7938 2.1896

JOB |

Energies

Energy Value Units
SCF Done: -1731.60247129 Eh
Zero-point correction 0.493237 Eh
Thermal correction to Energy 0.524398 Eh
Thermal correction to Enthalpy 0.525342 Eh
Thermal correction to Gibbs Free Energy 0.426749 Eh
Sum of electronic and zero-point Energies -1731.109234 Eh
Sum of electronic and thermal Energies -1731.078073 Eh
Sum of electronic and thermal Enthalpies -1731.077129 Eh
Sum of electronic and thermal Free Energies -1731.175722 Eh

Spin

S^2

S**2 before annihilation = 2.0051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6049 -5.0592 2.6790 6.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5942 -125.7166 -145.9422 -0.6981 0.7938 2.1896

Report data Creative Commons License
This HTML file Creative Commons License