GENERAL INFO

Title: NaFe-no-Donor
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197634
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H54FeN3Si6Na
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: -2905.58005732 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3275 -1.1766 0.4560 6.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2230 -243.1127 -240.7588 1.2402 -0.3201 -0.3950

JOB |

Energies

Energy Value Units
SCF Done: -2905.58005732 Eh
Zero-point correction 0.700097 Eh
Thermal correction to Energy 0.751631 Eh
Thermal correction to Enthalpy 0.752575 Eh
Thermal correction to Gibbs Free Energy 0.618419 Eh
Sum of electronic and zero-point Energies -2904.879961 Eh
Sum of electronic and thermal Energies -2904.828426 Eh
Sum of electronic and thermal Enthalpies -2904.827482 Eh
Sum of electronic and thermal Free Energies -2904.961638 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3275 -1.1766 0.4560 6.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2230 -243.1127 -240.7588 1.2402 -0.3201 -0.3950

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