GENERAL INFO

Title: Fe-P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197669
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C12H18F5FeNSi2
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: -1724.29439345 Eh

Spin

S^2

S**2 before annihilation = 6.0120

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3177 0.0000 -0.0008 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1457 -148.6454 -144.3118 -0.0025 -0.0038 7.5008

JOB |

Energies

Energy Value Units
SCF Done: -1724.29439345 Eh
Zero-point correction 0.281275 Eh
Thermal correction to Energy 0.309203 Eh
Thermal correction to Enthalpy 0.310147 Eh
Thermal correction to Gibbs Free Energy 0.218108 Eh
Sum of electronic and zero-point Energies -1724.013118 Eh
Sum of electronic and thermal Energies -1723.985191 Eh
Sum of electronic and thermal Enthalpies -1723.984247 Eh
Sum of electronic and thermal Free Energies -1724.076285 Eh

Spin

S^2

S**2 before annihilation = 6.0120

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3177 0.0000 -0.0008 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1457 -148.6454 -144.3118 -0.0025 -0.0038 7.5008

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