GENERAL INFO

Title: /Benchmarking_for_Open_System Fc_tpssh_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251382
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: 0 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: -1650.51256897 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0003 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5206 -65.8532 -65.8529 0.0014 -0.0113 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1650.51256897 Eh
Zero-point correction 0.169169 Eh
Thermal correction to Energy 0.176832 Eh
Thermal correction to Enthalpy 0.177776 Eh
Thermal correction to Gibbs Free Energy 0.136893 Eh
Sum of electronic and zero-point Energies -1650.343400 Eh
Sum of electronic and thermal Energies -1650.335737 Eh
Sum of electronic and thermal Enthalpies -1650.334793 Eh
Sum of electronic and thermal Free Energies -1650.375676 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0003 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5205 -65.8532 -65.8529 0.0013 -0.0113 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1651.08413951 Eh

Energy Value Units
HF -1651.0841395 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0004 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9801 -65.5029 -65.5018 0.0017 -0.0135 0.0006

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