GENERAL INFO

Title: NaFe-Tol-I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197587
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H43FeN2Na
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: -1373.55479028 Eh

Spin

S^2

S**2 before annihilation = 6.0130

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2688 -6.0988 2.1565 6.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9484 -207.3870 -189.2939 14.8328 -4.1242 8.4555

JOB |

Energies

Energy Value Units
SCF Done: -1373.55479028 Eh
Zero-point correction 0.642055 Eh
Thermal correction to Energy 0.675353 Eh
Thermal correction to Enthalpy 0.676298 Eh
Thermal correction to Gibbs Free Energy 0.577133 Eh
Sum of electronic and zero-point Energies -1372.912735 Eh
Sum of electronic and thermal Energies -1372.879437 Eh
Sum of electronic and thermal Enthalpies -1372.878493 Eh
Sum of electronic and thermal Free Energies -1372.977657 Eh

Spin

S^2

S**2 before annihilation = 6.0130

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2688 -6.0988 2.1565 6.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9484 -207.3870 -189.2939 14.8328 -4.1242 8.4555

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