GENERAL INFO

Title: ni_picyne_4_int_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271238
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C88H48Ni
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: -4886.87405179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 -0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.7198 -493.5407 -493.5451 -0.0017 -0.0033 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -4886.87405179 Eh
Zero-point correction 1.078334 Eh
Thermal correction to Energy 1.141165 Eh
Thermal correction to Enthalpy 1.142109 Eh
Thermal correction to Gibbs Free Energy 0.985006 Eh
Sum of electronic and zero-point Energies -4885.795718 Eh
Sum of electronic and thermal Energies -4885.732887 Eh
Sum of electronic and thermal Enthalpies -4885.731943 Eh
Sum of electronic and thermal Free Energies -4885.889046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 -0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.7200 -493.5409 -493.5454 -0.0017 -0.0033 0.0010

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