GENERAL INFO

Title: ni_picyne_3_int_4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271254
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C66H36Ni
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: -4042.26314856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7202 2.9135 0.1247 5.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.3198 -337.8106 -390.6268 -5.2951 9.3095 17.1567

JOB |

Energies

Energy Value Units
SCF Done: -4042.26314856 Eh
Zero-point correction 0.811328 Eh
Thermal correction to Energy 0.857275 Eh
Thermal correction to Enthalpy 0.858219 Eh
Thermal correction to Gibbs Free Energy 0.732982 Eh
Sum of electronic and zero-point Energies -4041.451821 Eh
Sum of electronic and thermal Energies -4041.405873 Eh
Sum of electronic and thermal Enthalpies -4041.404929 Eh
Sum of electronic and thermal Free Energies -4041.530166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7202 2.9134 0.1247 5.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.3198 -337.8106 -390.6269 -5.2951 9.3095 17.1568

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