GENERAL INFO

Title: /fe fe_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216761
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3FeN3O13
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 8

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -7445.48565884 Eh

Spin

S^2

S**2 before annihilation = 15.8038

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1028 -1.0354 -5.6491 11.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7572 -258.6002 -262.5700 4.3682 0.9815 -4.3548

JOB |

Energies

Energy Value Units
SCF Done: -7445.48565884 Eh
Zero-point correction 0.503867 Eh
Thermal correction to Energy 0.548931 Eh
Thermal correction to Enthalpy 0.549875 Eh
Thermal correction to Gibbs Free Energy 0.422914 Eh
Sum of electronic and zero-point Energies -7444.981792 Eh
Sum of electronic and thermal Energies -7444.936728 Eh
Sum of electronic and thermal Enthalpies -7444.935783 Eh
Sum of electronic and thermal Free Energies -7445.062745 Eh

Spin

S^2

S**2 before annihilation = 15.8038

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1028 -1.0354 -5.6491 11.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7572 -258.6002 -262.5700 4.3682 0.9815 -4.3548

JOB |

Energies

Energy Value Units
SCF Done: -7445.48565884 Eh

Energy Value Units
HF -7445.4856588 Eh

Spin

S^2

S**2 before annihilation = 15.8038

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1028 -1.0354 -5.6492 11.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7572 -258.6002 -262.5700 4.3682 0.9815 -4.3548

JOB |

Energies

Energy Value Units
SCF Done: -7448.46005416 Eh

Energy Value Units
HF -7448.4600542 Eh

Spin

S^2

S**2 before annihilation = 15.8102

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4531 -1.0250 -5.8849 12.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3308 -259.0312 -263.4160 4.2980 0.0928 -4.7498

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