GENERAL INFO

Title: MeCN-opt-benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215767
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C49H47FeN5
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: -2292.16148056 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0901 1.1397 8.0385 8.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2420 -297.0326 -295.6658 0.6133 -0.2446 -3.6482

JOB |

Energies

Energy Value Units
SCF Done: -2292.16148056 Eh
Zero-point correction 0.846371 Eh
Thermal correction to Energy 0.897774 Eh
Thermal correction to Enthalpy 0.898718 Eh
Thermal correction to Gibbs Free Energy 0.761742 Eh
Sum of electronic and zero-point Energies -2291.315110 Eh
Sum of electronic and thermal Energies -2291.263707 Eh
Sum of electronic and thermal Enthalpies -2291.262763 Eh
Sum of electronic and thermal Free Energies -2291.399738 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0901 1.1397 8.0385 8.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2420 -297.0326 -295.6659 0.6133 -0.2446 -3.6482

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