GENERAL INFO

Title: /Benchmarking_for_Open_System Fc(+)_b3lyp_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251389
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1650.25215104 Eh

Spin

S^2

S**2 before annihilation = 0.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2281 11.8438 -0.2255 15.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6296 -31.5649 -57.3082 28.6826 -1.3322 0.3744

JOB |

Energies

Energy Value Units
SCF Done: -1650.25215104 Eh
Zero-point correction 0.169518 Eh
Thermal correction to Energy 0.178456 Eh
Thermal correction to Enthalpy 0.179400 Eh
Thermal correction to Gibbs Free Energy 0.133876 Eh
Sum of electronic and zero-point Energies -1650.082633 Eh
Sum of electronic and thermal Energies -1650.073695 Eh
Sum of electronic and thermal Enthalpies -1650.072751 Eh
Sum of electronic and thermal Free Energies -1650.118275 Eh

Spin

S^2

S**2 before annihilation = 0.7808

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2281 11.8438 -0.2255 15.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6296 -31.5649 -57.3082 28.6826 -1.3322 0.3744

JOB |

Energies

Energy Value Units
SCF Done: -1650.25215104 Eh

Energy Value Units
HF -1650.275718 Eh

Spin

S^2

S**2 before annihilation = 0.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2444 11.8510 -0.2274 15.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1967 -31.9701 -57.5746 29.0937 -1.4776 0.4760

JOB |

Energies

Energy Value Units
SCF Done: -1650.86204718 Eh

Energy Value Units
HF -1650.8620472 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2481 11.8533 -0.2303 15.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5396 -32.4989 -57.1115 30.0789 -1.7114 0.7168

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