GENERAL INFO

Title: /Mes_oxo_2H 2-Mes-oxo-2H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198144
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C45H51FeN7O
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: -2326.74376781 Eh

Spin

S^2

S**2 before annihilation = 8.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9345 0.7264 2.0469 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0771 -270.9532 -267.3756 -3.2305 -2.2943 1.7892

JOB |

Energies

Energy Value Units
SCF Done: -2326.74376781 Eh
Zero-point correction 0.887840 Eh
Thermal correction to Energy 0.939607 Eh
Thermal correction to Enthalpy 0.940551 Eh
Thermal correction to Gibbs Free Energy 0.801298 Eh
Sum of electronic and zero-point Energies -2325.855928 Eh
Sum of electronic and thermal Energies -2325.804161 Eh
Sum of electronic and thermal Enthalpies -2325.803217 Eh
Sum of electronic and thermal Free Energies -2325.942470 Eh

Spin

S^2

S**2 before annihilation = 8.7665

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9345 0.7264 2.0468 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0769 -270.9531 -267.3755 -3.2305 -2.2943 1.7892

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