GENERAL INFO

Title: /THF_Mes_OH_3H 2-Mes-3H-THF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198141
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C49H59FeN7O2
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: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2559.16023632 Eh

Spin

S^2

S**2 before annihilation = 8.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2345 -3.7113 1.2896 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5334 -299.1937 -296.6635 8.4982 -3.5813 5.1482

JOB |

Energies

Energy Value Units
SCF Done: -2559.16023632 Eh
Zero-point correction 1.007220 Eh
Thermal correction to Energy 1.065391 Eh
Thermal correction to Enthalpy 1.066335 Eh
Thermal correction to Gibbs Free Energy 0.911016 Eh
Sum of electronic and zero-point Energies -2558.153017 Eh
Sum of electronic and thermal Energies -2558.094845 Eh
Sum of electronic and thermal Enthalpies -2558.093901 Eh
Sum of electronic and thermal Free Energies -2558.249221 Eh

Spin

S^2

S**2 before annihilation = 8.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2345 -3.7113 1.2896 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5335 -299.1937 -296.6635 8.4982 -3.5813 5.1482

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