GENERAL INFO

Title: Lu-opt-benzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215763
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C54H53FeN5
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: -2486.28926560 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 1.6174 8.3400 8.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5223 -324.5373 -334.3028 3.6593 0.0259 3.6457

JOB |

Energies

Energy Value Units
SCF Done: -2486.28926560 Eh
Zero-point correction 0.945383 Eh
Thermal correction to Energy 1.001289 Eh
Thermal correction to Enthalpy 1.002233 Eh
Thermal correction to Gibbs Free Energy 0.855566 Eh
Sum of electronic and zero-point Energies -2485.343883 Eh
Sum of electronic and thermal Energies -2485.287977 Eh
Sum of electronic and thermal Enthalpies -2485.287033 Eh
Sum of electronic and thermal Free Energies -2485.433700 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 1.6174 8.3400 8.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5223 -324.5373 -334.3029 3.6593 0.0259 3.6457

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