GENERAL INFO

Title: //tpssh_molsimps Ni_31a_13//tpssh_molsimps/Ni_31a_13 VAC//tpssh_molsimps/Ni_31a_13/VAC HS Ni_31a_13_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197171
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20N6NiO3
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: -1878.95538606 Eh

Spin

S^2

S**2 before annihilation = 2.0048

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 -7.5002 13.2426 15.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1476 -167.9982 -265.8564 -16.3336 -6.6818 -16.3201

JOB |

Energies

Energy Value Units
SCF Done: -1878.95538606 Eh
Zero-point correction 0.444733 Eh
Thermal correction to Energy 0.476976 Eh
Thermal correction to Enthalpy 0.477920 Eh
Thermal correction to Gibbs Free Energy 0.375907 Eh
Sum of electronic and zero-point Energies -1878.510653 Eh
Sum of electronic and thermal Energies -1878.478410 Eh
Sum of electronic and thermal Enthalpies -1878.477466 Eh
Sum of electronic and thermal Free Energies -1878.579479 Eh

Spin

S^2

S**2 before annihilation = 2.0048

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 -7.5002 13.2426 15.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1476 -167.9982 -265.8564 -16.3336 -6.6818 -16.3201

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