GENERAL INFO

Title: ni_picyne_2_int_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271241
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C44H24Ni
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3197.51700912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.6595 0.0000 0.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0863 -234.5455 -270.3279 -0.0000 -0.2849 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3197.51700912 Eh
Zero-point correction 0.540139 Eh
Thermal correction to Energy 0.571271 Eh
Thermal correction to Enthalpy 0.572215 Eh
Thermal correction to Gibbs Free Energy 0.477669 Eh
Sum of electronic and zero-point Energies -3196.976871 Eh
Sum of electronic and thermal Energies -3196.945738 Eh
Sum of electronic and thermal Enthalpies -3196.944794 Eh
Sum of electronic and thermal Free Energies -3197.039340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.6595 0.0000 0.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0863 -234.5455 -270.3279 -0.0000 -0.2849 -0.0002

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