GENERAL INFO

Title: ni_picyne_3_int_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271260
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: -4042.22308025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.1443 -0.0007 1.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9120 -340.2058 -400.1514 -0.0008 3.3850 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -4042.22308025 Eh
Zero-point correction 0.808852 Eh
Thermal correction to Energy 0.856282 Eh
Thermal correction to Enthalpy 0.857226 Eh
Thermal correction to Gibbs Free Energy 0.729181 Eh
Sum of electronic and zero-point Energies -4041.414228 Eh
Sum of electronic and thermal Energies -4041.366798 Eh
Sum of electronic and thermal Enthalpies -4041.365854 Eh
Sum of electronic and thermal Free Energies -4041.493899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.1443 -0.0007 1.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9118 -340.2056 -400.1514 -0.0009 3.3850 0.0007

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