GENERAL INFO

Title: N2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95479
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -109.515657055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9997 -10.1518 -11.4746 0.0000 0.0002 -0.4737

JOB |

Energies

Energy Value Units
SCF Done: -109.515657055 Eh
Zero-point correction 0.005605 Eh
Thermal correction to Energy 0.007966 Eh
Thermal correction to Enthalpy 0.008910 Eh
Thermal correction to Gibbs Free Energy -0.012844 Eh
Sum of electronic and zero-point Energies -109.510052 Eh
Sum of electronic and thermal Energies -109.507691 Eh
Sum of electronic and thermal Enthalpies -109.506747 Eh
Sum of electronic and thermal Free Energies -109.528501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9997 -10.1518 -11.4746 0.0000 0.0002 -0.4737

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