GENERAL INFO

Title: /Figure6 Fe-HMDS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314641
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C12H36FeN2Si4
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: -1869.96176560 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0032 -0.0020 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6708 -159.2251 -159.2270 0.0053 0.0154 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1869.96176560 Eh
Zero-point correction 0.462694 Eh
Thermal correction to Energy 0.497726 Eh
Thermal correction to Enthalpy 0.498670 Eh
Thermal correction to Gibbs Free Energy 0.393063 Eh
Sum of electronic and zero-point Energies -1869.499072 Eh
Sum of electronic and thermal Energies -1869.464040 Eh
Sum of electronic and thermal Enthalpies -1869.463095 Eh
Sum of electronic and thermal Free Energies -1869.568703 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0032 -0.0020 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6708 -159.2251 -159.2270 0.0053 0.0154 0.0012

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