GENERAL INFO

Title: /Mes_OH_2H 2-Mes-2H-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198147
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: -2326.74217255 Eh

Spin

S^2

S**2 before annihilation = 8.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3665 -4.3534 -2.8556 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8688 -278.8944 -265.9627 4.1158 0.1264 -2.9697

JOB |

Energies

Energy Value Units
SCF Done: -2326.74217255 Eh
Zero-point correction 0.887114 Eh
Thermal correction to Energy 0.938901 Eh
Thermal correction to Enthalpy 0.939845 Eh
Thermal correction to Gibbs Free Energy 0.800990 Eh
Sum of electronic and zero-point Energies -2325.855059 Eh
Sum of electronic and thermal Energies -2325.803272 Eh
Sum of electronic and thermal Enthalpies -2325.802328 Eh
Sum of electronic and thermal Free Energies -2325.941182 Eh

Spin

S^2

S**2 before annihilation = 8.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3665 -4.3534 -2.8556 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8689 -278.8945 -265.9627 4.1158 0.1264 -2.9698

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