GENERAL INFO

Title: //tpssh_molsimps Ni_31a_25//tpssh_molsimps/Ni_31a_25 VAC//tpssh_molsimps/Ni_31a_25/VAC HS Ni_31a_25_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197192
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H15N5NiO4
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 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: -1629.62643107 Eh

Spin

S^2

S**2 before annihilation = 2.0049

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0627 15.1704 1.1642 16.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3815 -145.0208 -249.8984 -3.1146 15.1832 9.4911

JOB |

Energies

Energy Value Units
SCF Done: -1629.62643107 Eh
Zero-point correction 0.345043 Eh
Thermal correction to Energy 0.372312 Eh
Thermal correction to Enthalpy 0.373256 Eh
Thermal correction to Gibbs Free Energy 0.282130 Eh
Sum of electronic and zero-point Energies -1629.281388 Eh
Sum of electronic and thermal Energies -1629.254119 Eh
Sum of electronic and thermal Enthalpies -1629.253175 Eh
Sum of electronic and thermal Free Energies -1629.344301 Eh

Spin

S^2

S**2 before annihilation = 2.0049

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0627 15.1704 1.1642 16.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3815 -145.0208 -249.8984 -3.1146 15.1832 9.4911

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