GENERAL INFO

Title: NaFe-brTMP-tTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197624
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: -2247.50058401 Eh

Spin

S^2

S**2 before annihilation = 6.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6250 0.3996 -0.0307 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4183 -268.4991 -263.0171 -4.3591 0.0738 -0.0815

JOB |

Energies

Energy Value Units
SCF Done: -2247.50058401 Eh
Zero-point correction 0.889828 Eh
Thermal correction to Energy 0.939785 Eh
Thermal correction to Enthalpy 0.940729 Eh
Thermal correction to Gibbs Free Energy 0.809693 Eh
Sum of electronic and zero-point Energies -2246.610756 Eh
Sum of electronic and thermal Energies -2246.560799 Eh
Sum of electronic and thermal Enthalpies -2246.559855 Eh
Sum of electronic and thermal Free Energies -2246.690891 Eh

Spin

S^2

S**2 before annihilation = 6.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6250 0.3996 -0.0307 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4183 -268.4991 -263.0171 -4.3591 0.0738 -0.0815

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