GENERAL INFO

Title: NaFe-Anisole-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197579
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C34H62FeN3ONa
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: -1857.83810937 Eh

Spin

S^2

S**2 before annihilation = 6.0132

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9129 4.5917 0.0928 4.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4515 -255.8298 -257.2401 14.5572 3.7374 4.5901

JOB |

Energies

Energy Value Units
SCF Done: -1857.83810937 Eh
Zero-point correction 0.918075 Eh
Thermal correction to Energy 0.964270 Eh
Thermal correction to Enthalpy 0.965214 Eh
Thermal correction to Gibbs Free Energy 0.840835 Eh
Sum of electronic and zero-point Energies -1856.920035 Eh
Sum of electronic and thermal Energies -1856.873839 Eh
Sum of electronic and thermal Enthalpies -1856.872895 Eh
Sum of electronic and thermal Free Energies -1856.997274 Eh

Spin

S^2

S**2 before annihilation = 6.0132

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9129 4.5917 0.0928 4.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4515 -255.8298 -257.2401 14.5572 3.7374 4.5901

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