GENERAL INFO

Title: NaFe-2brTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197625
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H62FeN3Si2Na
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: -2247.48582648 Eh

Spin

S^2

S**2 before annihilation = 6.0096

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4261 0.7371 0.1198 9.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3351 -265.4754 -260.7927 4.1835 2.9941 -2.6054

JOB |

Energies

Energy Value Units
SCF Done: -2247.48582648 Eh
Zero-point correction 0.890495 Eh
Thermal correction to Energy 0.939799 Eh
Thermal correction to Enthalpy 0.940743 Eh
Thermal correction to Gibbs Free Energy 0.811129 Eh
Sum of electronic and zero-point Energies -2246.595331 Eh
Sum of electronic and thermal Energies -2246.546027 Eh
Sum of electronic and thermal Enthalpies -2246.545083 Eh
Sum of electronic and thermal Free Energies -2246.674698 Eh

Spin

S^2

S**2 before annihilation = 6.0096

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4261 0.7371 0.1198 9.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3351 -265.4754 -260.7927 4.1835 2.9941 -2.6054

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