GENERAL INFO

Title: /Benchmarking_for_Open_System Fc(+)_tpss_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251387
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS - 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: -1650.42759082 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4707 12.1342 0.0245 16.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3181 -29.6793 -57.3060 29.5378 -0.5431 0.6548

JOB |

Energies

Energy Value Units
SCF Done: -1650.42759082 Eh
Zero-point correction 0.167233 Eh
Thermal correction to Energy 0.176531 Eh
Thermal correction to Enthalpy 0.177475 Eh
Thermal correction to Gibbs Free Energy 0.130895 Eh
Sum of electronic and zero-point Energies -1650.260358 Eh
Sum of electronic and thermal Energies -1650.251060 Eh
Sum of electronic and thermal Enthalpies -1650.250116 Eh
Sum of electronic and thermal Free Energies -1650.296696 Eh

Spin

S^2

S**2 before annihilation = 0.7702

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4707 12.1342 0.0245 16.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3181 -29.6793 -57.3060 29.5378 -0.5431 0.6548

JOB |

Energies

Energy Value Units
SCF Done: -1650.42759082 Eh

Energy Value Units
HF -1650.4275908 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4707 12.1342 0.0245 16.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3181 -29.6793 -57.3060 29.5378 -0.5431 0.6548

JOB |

Energies

Energy Value Units
SCF Done: -1651.91442300 Eh

Energy Value Units
HF -1651.914423 Eh

Spin

S^2

S**2 before annihilation = 0.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4472 12.1078 0.0044 15.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7851 -30.3037 -56.7160 30.4522 -0.8316 0.8524

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