GENERAL INFO

Title: ni_picyne_3_int_1_c2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271259
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: -4042.20904422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7876 -1.5443 0.1202 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.1353 -340.2313 -404.4320 -0.7408 -0.4223 -12.1711

JOB |

Energies

Energy Value Units
SCF Done: -4042.20904422 Eh
Zero-point correction 0.808801 Eh
Thermal correction to Energy 0.856001 Eh
Thermal correction to Enthalpy 0.856945 Eh
Thermal correction to Gibbs Free Energy 0.730133 Eh
Sum of electronic and zero-point Energies -4041.400244 Eh
Sum of electronic and thermal Energies -4041.353043 Eh
Sum of electronic and thermal Enthalpies -4041.352099 Eh
Sum of electronic and thermal Free Energies -4041.478911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7876 -1.5443 0.1202 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.1352 -340.2312 -404.4320 -0.7408 -0.4223 -12.1711

Report data Creative Commons License
This HTML file Creative Commons License