GENERAL INFO

Title: 3PMAA-Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C21H45FeN3O15P3
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -3266.16438319 Eh

Spin

S^2

S**2 before annihilation = 8.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9683 -9.8427 7.4502 12.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9358 -300.9653 -279.6463 15.8415 -8.7946 3.0692

JOB |

Energies

Energy Value Units
SCF Done: -3266.16438319 Eh
Zero-point correction 0.720610 Eh
Thermal correction to Energy 0.773236 Eh
Thermal correction to Enthalpy 0.774180 Eh
Thermal correction to Gibbs Free Energy 0.628136 Eh
Sum of electronic and zero-point Energies -3265.443773 Eh
Sum of electronic and thermal Energies -3265.391147 Eh
Sum of electronic and thermal Enthalpies -3265.390203 Eh
Sum of electronic and thermal Free Energies -3265.536248 Eh

Spin

S^2

S**2 before annihilation = 8.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9683 -9.8427 7.4502 12.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9358 -300.9653 -279.6463 15.8415 -8.7946 3.0693

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