GENERAL INFO

Title: NaFe-3TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197623
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C34H62FeN3Na
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1782.69298098 Eh

Spin

S^2

S**2 before annihilation = 6.0095

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4727 0.6248 -0.1133 7.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8756 -258.2636 -252.7098 -3.8691 1.1484 0.5984

JOB |

Energies

Energy Value Units
SCF Done: -1782.69298098 Eh
Zero-point correction 0.919324 Eh
Thermal correction to Energy 0.964834 Eh
Thermal correction to Enthalpy 0.965778 Eh
Thermal correction to Gibbs Free Energy 0.843200 Eh
Sum of electronic and zero-point Energies -1781.773657 Eh
Sum of electronic and thermal Energies -1781.728147 Eh
Sum of electronic and thermal Enthalpies -1781.727203 Eh
Sum of electronic and thermal Free Energies -1781.849781 Eh

Spin

S^2

S**2 before annihilation = 6.0095

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4727 0.6248 -0.1133 7.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8756 -258.2636 -252.7098 -3.8691 1.1484 0.5984

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