GENERAL INFO

Title: N2-dimer-opt-benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215771
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C94H88Fe2N10
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - 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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -4428.41286713 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 0.1414 4.6265 4.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-646.7703 -566.2790 -562.1209 -26.8875 0.4556 0.7016

JOB |

Energies

Energy Value Units
SCF Done: -4428.41286713 Eh
Zero-point correction 1.609990 Eh
Thermal correction to Energy 1.705770 Eh
Thermal correction to Enthalpy 1.706714 Eh
Thermal correction to Gibbs Free Energy 1.480757 Eh
Sum of electronic and zero-point Energies -4426.802877 Eh
Sum of electronic and thermal Energies -4426.707097 Eh
Sum of electronic and thermal Enthalpies -4426.706153 Eh
Sum of electronic and thermal Free Energies -4426.932110 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 0.1414 4.6265 4.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-646.7703 -566.2790 -562.1209 -26.8875 0.4556 0.7016

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