GENERAL INFO

Title: ni_picyne_2_int_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271244
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: -3197.53157861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6672 0.0001 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4432 -230.8870 -276.8934 0.0000 6.0145 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3197.53157861 Eh
Zero-point correction 0.539481 Eh
Thermal correction to Energy 0.571032 Eh
Thermal correction to Enthalpy 0.571977 Eh
Thermal correction to Gibbs Free Energy 0.476626 Eh
Sum of electronic and zero-point Energies -3196.992098 Eh
Sum of electronic and thermal Energies -3196.960546 Eh
Sum of electronic and thermal Enthalpies -3196.959602 Eh
Sum of electronic and thermal Free Energies -3197.054953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6672 0.0001 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4433 -230.8870 -276.8934 0.0000 6.0145 0.0002

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