GENERAL INFO

Title: NaFe-Toluene_TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197653
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H63F5FeN3Si6Na
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: -3905.25795690 Eh

Spin

S^2

S**2 before annihilation = 6.0118

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7029 -5.4081 -0.0187 7.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.9283 -348.6234 -342.1571 3.9225 1.4491 -2.8089

JOB |

Energies

Energy Value Units
SCF Done: -3905.25795690 Eh
Zero-point correction 0.890177 Eh
Thermal correction to Energy 0.959003 Eh
Thermal correction to Enthalpy 0.959947 Eh
Thermal correction to Gibbs Free Energy 0.788295 Eh
Sum of electronic and zero-point Energies -3904.367780 Eh
Sum of electronic and thermal Energies -3904.298954 Eh
Sum of electronic and thermal Enthalpies -3904.298010 Eh
Sum of electronic and thermal Free Energies -3904.469662 Eh

Spin

S^2

S**2 before annihilation = 6.0118

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7029 -5.4081 -0.0187 7.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.9283 -348.6234 -342.1571 3.9225 1.4491 -2.8089

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