GENERAL INFO

Title: /fe_c6h12/quartet fe-cpcm_c6h12-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216699
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3FeN3O12
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 4

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: -7370.40440202 Eh

Spin

S^2

S**2 before annihilation = 3.8094

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2368 -0.0592 -2.5432 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1306 -259.3086 -259.3669 -0.2673 9.7996 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -7370.40440202 Eh
Zero-point correction 0.503474 Eh
Thermal correction to Energy 0.546212 Eh
Thermal correction to Enthalpy 0.547157 Eh
Thermal correction to Gibbs Free Energy 0.425755 Eh
Sum of electronic and zero-point Energies -7369.900928 Eh
Sum of electronic and thermal Energies -7369.858190 Eh
Sum of electronic and thermal Enthalpies -7369.857245 Eh
Sum of electronic and thermal Free Energies -7369.978647 Eh

Spin

S^2

S**2 before annihilation = 3.8094

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2368 -0.0593 -2.5432 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1306 -259.3086 -259.3668 -0.2673 9.7996 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -7370.40440202 Eh

Energy Value Units
HF -7370.404402 Eh

Spin

S^2

S**2 before annihilation = 3.8094

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2368 -0.0593 -2.5432 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1306 -259.3086 -259.3669 -0.2673 9.7995 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -7373.28641510 Eh

Energy Value Units
HF -7373.2864151 Eh

Spin

S^2

S**2 before annihilation = 3.8093

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4134 -0.0624 -2.6798 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8460 -260.4506 -259.9615 -0.2909 9.5466 -0.1938

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