GENERAL INFO

Title: Ni-17-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193609
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 44 H 36 N 8 Ni 1
Calculation type: Single point Structure
Method(s): RTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 4 1

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: -2305.35690425 Eh
Zero-point correction 0.718207 Eh
Thermal correction to Energy 0.761771 Eh
Thermal correction to Enthalpy 0.762716 Eh
Thermal correction to Gibbs Free Energy 0.640221 Eh
Sum of electronic and zero-point Energies -2304.638697 Eh
Sum of electronic and thermal Energies -2304.595133 Eh
Sum of electronic and thermal Enthalpies -2304.594189 Eh
Sum of electronic and thermal Free Energies -2304.716683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 0.3810 0.0993 0.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
236.7787 228.5201 -200.1675 -0.0999 5.4150 5.4510

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