GENERAL INFO

Title: NaFe-brTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197627
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H62FeN3Si4Na
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: -2712.29683707 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9952 -0.2611 0.0404 8.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5381 -277.3880 -271.5939 -4.8902 -0.8064 -0.1559

JOB |

Energies

Energy Value Units
SCF Done: -2712.29683707 Eh
Zero-point correction 0.861094 Eh
Thermal correction to Energy 0.915474 Eh
Thermal correction to Enthalpy 0.916418 Eh
Thermal correction to Gibbs Free Energy 0.776334 Eh
Sum of electronic and zero-point Energies -2711.435743 Eh
Sum of electronic and thermal Energies -2711.381363 Eh
Sum of electronic and thermal Enthalpies -2711.380419 Eh
Sum of electronic and thermal Free Energies -2711.520503 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9952 -0.2611 0.0404 8.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5381 -277.3880 -271.5939 -4.8902 -0.8063 -0.1559

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