GENERAL INFO

Title: /Figure4 SSIP-Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314636
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H54FeN3Si6
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: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2743.31554813 Eh

Spin

S^2

S**2 before annihilation = 6.0120

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0332 -0.0002 0.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.6876 -270.6961 -257.2955 -0.0017 -0.3171 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2743.31554813 Eh
Zero-point correction 0.697341 Eh
Thermal correction to Energy 0.747279 Eh
Thermal correction to Enthalpy 0.748224 Eh
Thermal correction to Gibbs Free Energy 0.618682 Eh
Sum of electronic and zero-point Energies -2742.618207 Eh
Sum of electronic and thermal Energies -2742.568269 Eh
Sum of electronic and thermal Enthalpies -2742.567325 Eh
Sum of electronic and thermal Free Energies -2742.696866 Eh

Spin

S^2

S**2 before annihilation = 6.0120

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0332 -0.0002 0.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.6876 -270.6961 -257.2955 -0.0017 -0.3171 -0.0011

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