GENERAL INFO

Title: Fe-I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197672
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H37F5FeN2Si4
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: -2598.18280926 Eh

Spin

S^2

S**2 before annihilation = 6.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 1.1088 -0.2462 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0026 -222.9420 -218.4860 1.6380 -1.9349 -4.0297

JOB |

Energies

Energy Value Units
SCF Done: -2598.18280926 Eh
Zero-point correction 0.524778 Eh
Thermal correction to Energy 0.570185 Eh
Thermal correction to Enthalpy 0.571129 Eh
Thermal correction to Gibbs Free Energy 0.441869 Eh
Sum of electronic and zero-point Energies -2597.658031 Eh
Sum of electronic and thermal Energies -2597.612625 Eh
Sum of electronic and thermal Enthalpies -2597.611681 Eh
Sum of electronic and thermal Free Energies -2597.740940 Eh

Spin

S^2

S**2 before annihilation = 6.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 1.1088 -0.2462 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0026 -222.9420 -218.4860 1.6380 -1.9349 -4.0297

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