GENERAL INFO

Title: /fe_c6h12/doublet fe-c6h11oh-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216708
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C29H39Co3FeN3O13
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 2

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -7681.35625086 Eh

Spin

S^2

S**2 before annihilation = 0.8583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4690 -0.1975 0.6957 2.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5022 -304.6479 -292.2763 9.7041 20.3331 7.9735

JOB |

Energies

Energy Value Units
SCF Done: -7681.35625086 Eh
Zero-point correction 0.680679 Eh
Thermal correction to Energy 0.731223 Eh
Thermal correction to Enthalpy 0.732167 Eh
Thermal correction to Gibbs Free Energy 0.594189 Eh
Sum of electronic and zero-point Energies -7680.675572 Eh
Sum of electronic and thermal Energies -7680.625028 Eh
Sum of electronic and thermal Enthalpies -7680.624084 Eh
Sum of electronic and thermal Free Energies -7680.762061 Eh

Spin

S^2

S**2 before annihilation = 0.8583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4690 -0.1975 0.6957 2.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5022 -304.6479 -292.2763 9.7041 20.3331 7.9735

JOB |

Energies

Energy Value Units
SCF Done: -7681.35625086 Eh

Energy Value Units
HF -7681.3562509 Eh

Spin

S^2

S**2 before annihilation = 0.8583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4690 -0.1976 0.6957 2.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5022 -304.6479 -292.2763 9.7041 20.3331 7.9735

JOB |

Energies

Energy Value Units
SCF Done: -7684.56040661 Eh

Energy Value Units
HF -7684.5604066 Eh

Spin

S^2

S**2 before annihilation = 0.8538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5052 -0.2492 0.6754 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1962 -306.6341 -293.0822 9.5211 20.3353 8.1444

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