GENERAL INFO

Title: /FeTMP2_pathways/no-explicit-THF 2Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315079
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C30H36F10Fe2N2
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2519.11004849 Eh

Spin

S^2

S**2 before annihilation = 3.8803

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.0795 -1.9479 1.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.9995 -253.1871 -279.6675 -6.1096 -0.2842 1.6685

JOB |

Energies

Energy Value Units
SCF Done: -2519.11004849 Eh
Zero-point correction 0.627276 Eh
Thermal correction to Energy 0.672897 Eh
Thermal correction to Enthalpy 0.673841 Eh
Thermal correction to Gibbs Free Energy 0.549859 Eh
Sum of electronic and zero-point Energies -2518.482773 Eh
Sum of electronic and thermal Energies -2518.437152 Eh
Sum of electronic and thermal Enthalpies -2518.436208 Eh
Sum of electronic and thermal Free Energies -2518.560190 Eh

Spin

S^2

S**2 before annihilation = 3.8803

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.0795 -1.9479 1.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.9995 -253.1871 -279.6675 -6.1096 -0.2842 1.6685

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