GENERAL INFO

Title: NaFe-2TMP-partial-diss_TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197604
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: -2247.41354196 Eh

Spin

S^2

S**2 before annihilation = 6.0116

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9782 5.9748 -0.8536 7.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.2403 -255.5774 -265.6215 -10.5074 -5.0720 9.6742

JOB |

Energies

Energy Value Units
SCF Done: -2247.41354196 Eh
Zero-point correction 0.883956 Eh
Thermal correction to Energy 0.933873 Eh
Thermal correction to Enthalpy 0.934818 Eh
Thermal correction to Gibbs Free Energy 0.801912 Eh
Sum of electronic and zero-point Energies -2246.529586 Eh
Sum of electronic and thermal Energies -2246.479669 Eh
Sum of electronic and thermal Enthalpies -2246.478724 Eh
Sum of electronic and thermal Free Energies -2246.611630 Eh

Spin

S^2

S**2 before annihilation = 6.0116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9782 5.9748 -0.8536 7.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.2403 -255.5774 -265.6215 -10.5074 -5.0720 9.6742

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