GENERAL INFO

Title: NaFe-Anisole-P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197576
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C52H116Fe2N6OSi6Na2
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4763.51952659 Eh

Spin

S^2

S**2 before annihilation = 20.0250

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.0411 1.9011 -1.4088 29.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-525.0742 -492.4306 -500.8122 38.4554 -11.5152 -10.9898

JOB |

Energies

Energy Value Units
SCF Done: -4763.51952659 Eh
Zero-point correction 1.622976 Eh
Thermal correction to Energy 1.722998 Eh
Thermal correction to Enthalpy 1.723942 Eh
Thermal correction to Gibbs Free Energy 1.487600 Eh
Sum of electronic and zero-point Energies -4761.896551 Eh
Sum of electronic and thermal Energies -4761.796529 Eh
Sum of electronic and thermal Enthalpies -4761.795584 Eh
Sum of electronic and thermal Free Energies -4762.031927 Eh

Spin

S^2

S**2 before annihilation = 20.0250

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.0411 1.9011 -1.4088 29.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-525.0742 -492.4306 -500.8122 38.4554 -11.5152 -10.9898

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