GENERAL INFO

Title: /Mes_OH_3H 2-Mes-3H-optb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198148
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: -2326.74990805 Eh

Spin

S^2

S**2 before annihilation = 8.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3790 -0.7660 -3.4988 4.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4038 -265.6242 -281.7047 3.0948 0.3737 -4.3458

JOB |

Energies

Energy Value Units
SCF Done: -2326.74990805 Eh
Zero-point correction 0.885834 Eh
Thermal correction to Energy 0.937827 Eh
Thermal correction to Enthalpy 0.938771 Eh
Thermal correction to Gibbs Free Energy 0.797745 Eh
Sum of electronic and zero-point Energies -2325.864074 Eh
Sum of electronic and thermal Energies -2325.812081 Eh
Sum of electronic and thermal Enthalpies -2325.811137 Eh
Sum of electronic and thermal Free Energies -2325.952163 Eh

Spin

S^2

S**2 before annihilation = 8.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3790 -0.7660 -3.4988 4.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4039 -265.6243 -281.7047 3.0948 0.3737 -4.3458

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