GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197598
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H62FeN3Si2Na
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: -2247.39899329 Eh

Spin

S^2

S**2 before annihilation = 6.0145

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1883 2.2906 1.2251 6.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0012 -262.1439 -256.4749 21.0492 -0.9285 2.9784

JOB |

Energies

Energy Value Units
SCF Done: -2247.39899329 Eh
Zero-point correction 0.883553 Eh
Thermal correction to Energy 0.933192 Eh
Thermal correction to Enthalpy 0.934136 Eh
Thermal correction to Gibbs Free Energy 0.801961 Eh
Sum of electronic and zero-point Energies -2246.515440 Eh
Sum of electronic and thermal Energies -2246.465801 Eh
Sum of electronic and thermal Enthalpies -2246.464857 Eh
Sum of electronic and thermal Free Energies -2246.597033 Eh

Spin

S^2

S**2 before annihilation = 6.0145

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1883 2.2906 1.2251 6.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0012 -262.1439 -256.4749 21.0492 -0.9285 2.9784

Report data Creative Commons License
This HTML file Creative Commons License