GENERAL INFO

Title: NaFe-Tol-I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197588
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C34H62FeN3Na
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: -1782.66837189 Eh

Spin

S^2

S**2 before annihilation = 6.0131

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6306 0.7157 -5.5931 6.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6236 -250.1898 -272.6221 4.3203 -19.6906 0.6305

JOB |

Energies

Energy Value Units
SCF Done: -1782.66837189 Eh
Zero-point correction 0.918682 Eh
Thermal correction to Energy 0.964263 Eh
Thermal correction to Enthalpy 0.965208 Eh
Thermal correction to Gibbs Free Energy 0.842642 Eh
Sum of electronic and zero-point Energies -1781.749690 Eh
Sum of electronic and thermal Energies -1781.704108 Eh
Sum of electronic and thermal Enthalpies -1781.703164 Eh
Sum of electronic and thermal Free Energies -1781.825729 Eh

Spin

S^2

S**2 before annihilation = 6.0131

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6306 0.7157 -5.5931 6.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6236 -250.1898 -272.6221 4.3203 -19.6906 0.6305

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