GENERAL INFO

Title: /fe_ch4/sextet fe-cpcm_chcl3-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216727
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 6

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: -7370.41816856 Eh

Spin

S^2

S**2 before annihilation = 8.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7007 -0.0007 -1.5539 4.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8070 -261.1226 -256.9934 -0.3979 11.2432 -0.4046

JOB |

Energies

Energy Value Units
SCF Done: -7370.41816856 Eh
Zero-point correction 0.501987 Eh
Thermal correction to Energy 0.545385 Eh
Thermal correction to Enthalpy 0.546329 Eh
Thermal correction to Gibbs Free Energy 0.422671 Eh
Sum of electronic and zero-point Energies -7369.916181 Eh
Sum of electronic and thermal Energies -7369.872784 Eh
Sum of electronic and thermal Enthalpies -7369.871839 Eh
Sum of electronic and thermal Free Energies -7369.995498 Eh

Spin

S^2

S**2 before annihilation = 8.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7007 -0.0007 -1.5539 4.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8070 -261.1226 -256.9934 -0.3979 11.2432 -0.4046

JOB |

Energies

Energy Value Units
SCF Done: -7370.41816856 Eh

Energy Value Units
HF -7370.4181686 Eh

Spin

S^2

S**2 before annihilation = 8.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7007 -0.0007 -1.5539 4.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8071 -261.1226 -256.9935 -0.3979 11.2432 -0.4046

JOB |

Energies

Energy Value Units
SCF Done: -7373.30007084 Eh

Energy Value Units
HF -7373.3000708 Eh

Spin

S^2

S**2 before annihilation = 8.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0037 -0.0047 -1.7758 5.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8721 -262.1740 -257.8350 -0.4380 11.0869 -0.4309

Report data Creative Commons License
This HTML file Creative Commons License