GENERAL INFO

Title: NaFe-Toluene_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197657
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: -3905.25721060 Eh

Spin

S^2

S**2 before annihilation = 6.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6082 -6.6002 -0.2154 7.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.2040 -354.3403 -345.8061 -7.2963 -1.6977 -1.2890

JOB |

Energies

Energy Value Units
SCF Done: -3905.25721060 Eh
Zero-point correction 0.884875 Eh
Thermal correction to Energy 0.956035 Eh
Thermal correction to Enthalpy 0.956980 Eh
Thermal correction to Gibbs Free Energy 0.774676 Eh
Sum of electronic and zero-point Energies -3904.372336 Eh
Sum of electronic and thermal Energies -3904.301175 Eh
Sum of electronic and thermal Enthalpies -3904.300231 Eh
Sum of electronic and thermal Free Energies -3904.482535 Eh

Spin

S^2

S**2 before annihilation = 6.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6082 -6.6002 -0.2154 7.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.2040 -354.3403 -345.8061 -7.2963 -1.6977 -1.2890

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