GENERAL INFO

Title: NaFe-no-Donor_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197665
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H55F5FeN3Si6Na
Calculation type: Geometry optimization TS
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: -3633.76390579 Eh

Spin

S^2

S**2 before annihilation = 6.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 0.8859 3.7361 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.1766 -292.2969 -298.1057 -1.9362 3.5546 -1.3929

JOB |

Energies

Energy Value Units
SCF Done: -3633.76390579 Eh
Zero-point correction 0.759226 Eh
Thermal correction to Energy 0.819844 Eh
Thermal correction to Enthalpy 0.820788 Eh
Thermal correction to Gibbs Free Energy 0.668547 Eh
Sum of electronic and zero-point Energies -3633.004680 Eh
Sum of electronic and thermal Energies -3632.944062 Eh
Sum of electronic and thermal Enthalpies -3632.943118 Eh
Sum of electronic and thermal Free Energies -3633.095359 Eh

Spin

S^2

S**2 before annihilation = 6.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 0.8859 3.7361 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.1766 -292.2969 -298.1057 -1.9362 3.5546 -1.3929

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