GENERAL INFO

Title: Fe-2TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197628
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H36FeN2
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: -940.368481810 Eh

Spin

S^2

S**2 before annihilation = 6.0160

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0048 0.5288 0.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3929 -140.8402 -144.5844 -1.3279 -0.9079 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -940.368481810 Eh
Zero-point correction 0.523862 Eh
Thermal correction to Energy 0.548187 Eh
Thermal correction to Enthalpy 0.549131 Eh
Thermal correction to Gibbs Free Energy 0.470596 Eh
Sum of electronic and zero-point Energies -939.844619 Eh
Sum of electronic and thermal Energies -939.820295 Eh
Sum of electronic and thermal Enthalpies -939.819351 Eh
Sum of electronic and thermal Free Energies -939.897886 Eh

Spin

S^2

S**2 before annihilation = 6.0160

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0048 0.5288 0.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3929 -140.8402 -144.5844 -1.3279 -0.9079 0.0202

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