GENERAL INFO

Title: /Figure3 toluene-NaFe-HMDS-TMP2_conf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314634
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C31H62FeN3Si2Na
Calculation type: Geometry optimization Minimum
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: -2247.49995417 Eh

Spin

S^2

S**2 before annihilation = 6.0119

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2667 0.5363 -0.4241 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.1730 -268.4657 -262.7934 1.1658 -0.0214 0.4350

JOB |

Energies

Energy Value Units
SCF Done: -2247.49995417 Eh
Zero-point correction 0.889877 Eh
Thermal correction to Energy 0.939681 Eh
Thermal correction to Enthalpy 0.940625 Eh
Thermal correction to Gibbs Free Energy 0.810137 Eh
Sum of electronic and zero-point Energies -2246.610077 Eh
Sum of electronic and thermal Energies -2246.560273 Eh
Sum of electronic and thermal Enthalpies -2246.559329 Eh
Sum of electronic and thermal Free Energies -2246.689818 Eh

Spin

S^2

S**2 before annihilation = 6.0119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2667 0.5363 -0.4241 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.1730 -268.4657 -262.7934 1.1658 -0.0214 0.4350

Report data Creative Commons License
This HTML file Creative Commons License