GENERAL INFO

Title: 3PMTA-Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337428
Program: Gaussian 16 ES64L-G16RevC.01
Author: Zhang, Xun
Formula: C21H42FeO15P3S3
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 6

JOB |

Energies

Energy Value Units
SCF Done: -4294.46353621 Eh

Spin

S^2

S**2 before annihilation = 8.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1433 3.4059 -4.4720 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7135 -304.1753 -305.2139 22.1165 1.6718 -2.3003

JOB |

Energies

Energy Value Units
SCF Done: -4294.46353621 Eh
Zero-point correction 0.670791 Eh
Thermal correction to Energy 0.724486 Eh
Thermal correction to Enthalpy 0.725430 Eh
Thermal correction to Gibbs Free Energy 0.580039 Eh
Sum of electronic and zero-point Energies -4293.792745 Eh
Sum of electronic and thermal Energies -4293.739051 Eh
Sum of electronic and thermal Enthalpies -4293.738106 Eh
Sum of electronic and thermal Free Energies -4293.883497 Eh

Spin

S^2

S**2 before annihilation = 8.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1433 3.4059 -4.4720 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7137 -304.1754 -305.2140 22.1165 1.6718 -2.3002

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