GENERAL INFO

Title: py-opt-benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215765
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C52H49FeN5
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: -2407.66635757 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1380 2.2878 7.5126 7.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.5542 -312.0905 -321.9815 3.2817 -0.8021 4.0379

JOB |

Energies

Energy Value Units
SCF Done: -2407.66635757 Eh
Zero-point correction 0.890284 Eh
Thermal correction to Energy 0.942542 Eh
Thermal correction to Enthalpy 0.943486 Eh
Thermal correction to Gibbs Free Energy 0.804200 Eh
Sum of electronic and zero-point Energies -2406.776073 Eh
Sum of electronic and thermal Energies -2406.723815 Eh
Sum of electronic and thermal Enthalpies -2406.722871 Eh
Sum of electronic and thermal Free Energies -2406.862157 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1380 2.2878 7.5126 7.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.5542 -312.0905 -321.9815 3.2817 -0.8021 4.0379

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