GENERAL INFO

Title: /Figure4 CIP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314639
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H74FeN3O5Si6Na
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: -3674.59022180 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7697 1.3866 1.6943 13.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0439 -337.6402 -321.5750 2.1515 -8.7521 -0.2681

JOB |

Energies

Energy Value Units
SCF Done: -3674.59022180 Eh
Zero-point correction 1.014671 Eh
Thermal correction to Energy 1.082210 Eh
Thermal correction to Enthalpy 1.083154 Eh
Thermal correction to Gibbs Free Energy 0.916157 Eh
Sum of electronic and zero-point Energies -3673.575551 Eh
Sum of electronic and thermal Energies -3673.508012 Eh
Sum of electronic and thermal Enthalpies -3673.507068 Eh
Sum of electronic and thermal Free Energies -3673.674064 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7697 1.3866 1.6943 13.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0439 -337.6402 -321.5750 2.1515 -8.7521 -0.2681

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