GENERAL INFO

Title: NaFe-Tol-P2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197584
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C45H94Fe2N4Si8Na2
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4877.92034498 Eh

Spin

S^2

S**2 before annihilation = 20.0255

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3736 1.8900 -0.2770 18.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.7581 -460.2373 -452.7368 15.9744 -14.6980 -0.2756

JOB |

Energies

Energy Value Units
SCF Done: -4877.92034498 Eh
Zero-point correction 1.300281 Eh
Thermal correction to Energy 1.394153 Eh
Thermal correction to Enthalpy 1.395097 Eh
Thermal correction to Gibbs Free Energy 1.167281 Eh
Sum of electronic and zero-point Energies -4876.620064 Eh
Sum of electronic and thermal Energies -4876.526192 Eh
Sum of electronic and thermal Enthalpies -4876.525248 Eh
Sum of electronic and thermal Free Energies -4876.753063 Eh

Spin

S^2

S**2 before annihilation = 20.0255

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3736 1.8900 -0.2770 18.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.7581 -460.2373 -452.7368 15.9744 -14.6980 -0.2756

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