GENERAL INFO

Title: /Benchmarking_for_Open_System Fc(+)_tpssh_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251381
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - 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: -1650.32433119 Eh

Spin

S^2

S**2 before annihilation = 0.7650

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1873 11.8155 -0.1974 15.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2991 -31.2558 -56.5348 28.7877 -1.3547 0.5101

JOB |

Energies

Energy Value Units
SCF Done: -1650.32433119 Eh
Zero-point correction 0.169579 Eh
Thermal correction to Energy 0.178464 Eh
Thermal correction to Enthalpy 0.179408 Eh
Thermal correction to Gibbs Free Energy 0.133856 Eh
Sum of electronic and zero-point Energies -1650.154752 Eh
Sum of electronic and thermal Energies -1650.145867 Eh
Sum of electronic and thermal Enthalpies -1650.144923 Eh
Sum of electronic and thermal Free Energies -1650.190475 Eh

Spin

S^2

S**2 before annihilation = 0.7650

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1873 11.8155 -0.1974 15.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2991 -31.2558 -56.5349 28.7877 -1.3547 0.5101

JOB |

Energies

Energy Value Units
SCF Done: -1650.89717823 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2009 11.8282 -0.1983 15.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2734 -31.3130 -55.8903 29.6225 -1.5500 0.7110

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