GENERAL INFO

Title: ni_picyne_3_int_3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271257
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: -4042.27771601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 -1.2057 0.3930 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.7250 -345.7313 -397.2515 0.8275 13.4652 4.5365

JOB |

Energies

Energy Value Units
SCF Done: -4042.27771601 Eh
Zero-point correction 0.810696 Eh
Thermal correction to Energy 0.857102 Eh
Thermal correction to Enthalpy 0.858046 Eh
Thermal correction to Gibbs Free Energy 0.732412 Eh
Sum of electronic and zero-point Energies -4041.467020 Eh
Sum of electronic and thermal Energies -4041.420614 Eh
Sum of electronic and thermal Enthalpies -4041.419670 Eh
Sum of electronic and thermal Free Energies -4041.545304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 -1.2057 0.3930 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.7250 -345.7313 -397.2515 0.8275 13.4652 4.5364

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