GENERAL INFO

Title: /FeTMP2_pathways/no-explicit-THF I3Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315083
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C19H26F5FeNO
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
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: -1491.93909701 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 6.0119

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0055 4.3402 -1.5405 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9434 -156.1827 -169.9032 0.4511 0.4527 -9.0212

JOB |

Energies

Energy Value Units
SCF Done: -1491.93909701 Eh
Zero-point correction 0.430985 Eh
Thermal correction to Energy 0.460193 Eh
Thermal correction to Enthalpy 0.461138 Eh
Thermal correction to Gibbs Free Energy 0.365689 Eh
Sum of electronic and zero-point Energies -1491.508112 Eh
Sum of electronic and thermal Energies -1491.478904 Eh
Sum of electronic and thermal Enthalpies -1491.477959 Eh
Sum of electronic and thermal Free Energies -1491.573408 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 6.0119

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0055 4.3402 -1.5405 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9434 -156.1827 -169.9032 0.4511 0.4527 -9.0212

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