GENERAL INFO

Title: NaFe-no-Donor_TS9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197660
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: -3633.72687325 Eh

Spin

S^2

S**2 before annihilation = 6.0116

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5620 6.1203 -1.4185 11.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1678 -292.3814 -309.3085 24.2581 -13.2380 -11.8076

JOB |

Energies

Energy Value Units
SCF Done: -3633.72687325 Eh
Zero-point correction 0.758095 Eh
Thermal correction to Energy 0.818228 Eh
Thermal correction to Enthalpy 0.819172 Eh
Thermal correction to Gibbs Free Energy 0.668772 Eh
Sum of electronic and zero-point Energies -3632.968779 Eh
Sum of electronic and thermal Energies -3632.908646 Eh
Sum of electronic and thermal Enthalpies -3632.907702 Eh
Sum of electronic and thermal Free Energies -3633.058101 Eh

Spin

S^2

S**2 before annihilation = 6.0116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5620 6.1203 -1.4185 11.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1678 -292.3814 -309.3085 24.2581 -13.2380 -11.8076

Report data Creative Commons License
This HTML file Creative Commons License