GENERAL INFO

Title: NaFe-Anisole-I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197578
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: -1857.85491972 Eh

Spin

S^2

S**2 before annihilation = 6.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 1.1990 -4.5576 4.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0318 -249.3618 -267.2882 7.0571 -8.4522 2.4533

JOB |

Energies

Energy Value Units
SCF Done: -1857.85491972 Eh
Zero-point correction 0.923651 Eh
Thermal correction to Energy 0.970530 Eh
Thermal correction to Enthalpy 0.971474 Eh
Thermal correction to Gibbs Free Energy 0.844279 Eh
Sum of electronic and zero-point Energies -1856.931269 Eh
Sum of electronic and thermal Energies -1856.884389 Eh
Sum of electronic and thermal Enthalpies -1856.883445 Eh
Sum of electronic and thermal Free Energies -1857.010641 Eh

Spin

S^2

S**2 before annihilation = 6.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 1.1990 -4.5576 4.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0318 -249.3618 -267.2882 7.0571 -8.4522 2.4533

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