GENERAL INFO

Title: /Benchmarking_for_Open_System Fc_tpss_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251392
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C10H10Fe
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS - Grimme-D3
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1650.59588758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1627 -66.1330 -66.1319 0.0022 -0.0033 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1650.59588758 Eh
Zero-point correction 0.166737 Eh
Thermal correction to Energy 0.174548 Eh
Thermal correction to Enthalpy 0.175492 Eh
Thermal correction to Gibbs Free Energy 0.134375 Eh
Sum of electronic and zero-point Energies -1650.429151 Eh
Sum of electronic and thermal Energies -1650.421340 Eh
Sum of electronic and thermal Enthalpies -1650.420396 Eh
Sum of electronic and thermal Free Energies -1650.461512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1627 -66.1330 -66.1319 0.0022 -0.0033 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1650.59588758 Eh

Energy Value Units
HF -1650.5958876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1627 -66.1330 -66.1319 0.0022 -0.0033 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1652.07938323 Eh

Energy Value Units
HF -1652.0793832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4069 -65.7979 -65.7968 0.0019 -0.0042 0.0013

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