GENERAL INFO

Title: NaFe-1TMP_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197617
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H62FeN3Si4Na
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: -2712.24344206 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1679 -0.1066 -1.6445 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1964 -271.0871 -270.4071 -6.2731 -7.9656 -1.6520

JOB |

Energies

Energy Value Units
SCF Done: -2712.24344206 Eh
Zero-point correction 0.858071 Eh
Thermal correction to Energy 0.910208 Eh
Thermal correction to Enthalpy 0.911152 Eh
Thermal correction to Gibbs Free Energy 0.777689 Eh
Sum of electronic and zero-point Energies -2711.385371 Eh
Sum of electronic and thermal Energies -2711.333234 Eh
Sum of electronic and thermal Enthalpies -2711.332290 Eh
Sum of electronic and thermal Free Energies -2711.465753 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1679 -0.1066 -1.6445 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1965 -271.0871 -270.4072 -6.2730 -7.9656 -1.6520

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