GENERAL INFO

Title: NaFe-Anisole-I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197577
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C34H62FeN3ONa
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: -1857.89522623 Eh

Spin

S^2

S**2 before annihilation = 6.0138

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5778 -0.4727 0.8574 8.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9670 -263.2508 -253.8643 1.9476 -0.6738 0.2699

JOB |

Energies

Energy Value Units
SCF Done: -1857.89522623 Eh
Zero-point correction 0.925131 Eh
Thermal correction to Energy 0.971342 Eh
Thermal correction to Enthalpy 0.972286 Eh
Thermal correction to Gibbs Free Energy 0.849174 Eh
Sum of electronic and zero-point Energies -1856.970096 Eh
Sum of electronic and thermal Energies -1856.923884 Eh
Sum of electronic and thermal Enthalpies -1856.922940 Eh
Sum of electronic and thermal Free Energies -1857.046052 Eh

Spin

S^2

S**2 before annihilation = 6.0138

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5778 -0.4727 0.8574 8.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9670 -263.2508 -253.8643 1.9476 -0.6738 0.2699

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