GENERAL INFO

Title: NaFe-3TMP-no-Donor
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197592
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C27H54FeN3Na
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: -1511.18463560 Eh

Spin

S^2

S**2 before annihilation = 6.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9234 -4.9529 -0.1199 5.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0293 -206.9033 -214.4738 4.3769 -0.6950 0.4606

JOB |

Energies

Energy Value Units
SCF Done: -1511.18463560 Eh
Zero-point correction 0.788446 Eh
Thermal correction to Energy 0.825985 Eh
Thermal correction to Enthalpy 0.826929 Eh
Thermal correction to Gibbs Free Energy 0.723622 Eh
Sum of electronic and zero-point Energies -1510.396189 Eh
Sum of electronic and thermal Energies -1510.358651 Eh
Sum of electronic and thermal Enthalpies -1510.357707 Eh
Sum of electronic and thermal Free Energies -1510.461013 Eh

Spin

S^2

S**2 before annihilation = 6.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9234 -4.9529 -0.1199 5.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0293 -206.9033 -214.4738 4.3769 -0.6950 0.4606

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