GENERAL INFO

Title: Fe-anisole-2TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197569
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H44FeN2O
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: -1287.07432208 Eh

Spin

S^2

S**2 before annihilation = 6.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2187 2.2008 0.7620 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6354 -187.8989 -185.5247 5.1212 -1.2296 6.1354

JOB |

Energies

Energy Value Units
SCF Done: -1287.07432208 Eh
Zero-point correction 0.660177 Eh
Thermal correction to Energy 0.692895 Eh
Thermal correction to Enthalpy 0.693840 Eh
Thermal correction to Gibbs Free Energy 0.596520 Eh
Sum of electronic and zero-point Energies -1286.414145 Eh
Sum of electronic and thermal Energies -1286.381427 Eh
Sum of electronic and thermal Enthalpies -1286.380482 Eh
Sum of electronic and thermal Free Energies -1286.477802 Eh

Spin

S^2

S**2 before annihilation = 6.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2187 2.2008 0.7620 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6354 -187.8989 -185.5247 5.1212 -1.2296 6.1354

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