GENERAL INFO

Title: /Molecules N2-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321090
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: N2
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 D*H NOp 8

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -109.481811919 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
-10.2729 -10.2729 -11.9016 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -109.481811919 Eh
Zero-point correction 0.005714 Eh
Thermal correction to Energy 0.008074 Eh
Thermal correction to Enthalpy 0.009018 Eh
Thermal correction to Gibbs Free Energy -0.012728 Eh
Sum of electronic and zero-point Energies -109.476098 Eh
Sum of electronic and thermal Energies -109.473738 Eh
Sum of electronic and thermal Enthalpies -109.472794 Eh
Sum of electronic and thermal Free Energies -109.494540 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
-10.2729 -10.2729 -11.9016 0.0000 0.0000 -0.0000

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