GENERAL INFO

Title: Fe2-P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197674
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H54F5Fe2N3Si6
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3594.32416566 Eh

Spin

S^2

S**2 before annihilation = 20.0220

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -4.3798 0.0003 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.7550 -312.0181 -306.5499 0.0087 -2.0391 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -3594.32416566 Eh
Zero-point correction 0.749063 Eh
Thermal correction to Energy 0.811686 Eh
Thermal correction to Enthalpy 0.812630 Eh
Thermal correction to Gibbs Free Energy 0.650697 Eh
Sum of electronic and zero-point Energies -3593.575103 Eh
Sum of electronic and thermal Energies -3593.512480 Eh
Sum of electronic and thermal Enthalpies -3593.511536 Eh
Sum of electronic and thermal Free Energies -3593.673469 Eh

Spin

S^2

S**2 before annihilation = 20.0220

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -4.3798 0.0003 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.7550 -312.0181 -306.5499 0.0087 -2.0391 -0.0210

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