GENERAL INFO

Title: /TS_oxo_OH_Mes Fe-oxo-Mes-H-ts-F-ts3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198150
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C45H51HeN7O
Calculation type: Geometry optimization TS
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: -2326.75086663 Eh

Spin

S^2

S**2 before annihilation = 8.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3679 1.4294 2.5097 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0006 -269.0663 -281.0199 -0.0004 0.5640 -6.9326

JOB |

Energies

Energy Value Units
SCF Done: -2326.75086663 Eh
Zero-point correction 0.884288 Eh
Thermal correction to Energy 0.935213 Eh
Thermal correction to Enthalpy 0.936157 Eh
Thermal correction to Gibbs Free Energy 0.799105 Eh
Sum of electronic and zero-point Energies -2325.866579 Eh
Sum of electronic and thermal Energies -2325.815654 Eh
Sum of electronic and thermal Enthalpies -2325.814709 Eh
Sum of electronic and thermal Free Energies -2325.951762 Eh

Spin

S^2

S**2 before annihilation = 8.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3679 1.4294 2.5097 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0007 -269.0664 -281.0199 -0.0004 0.5640 -6.9326

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