GENERAL INFO

Title: /Activation_of_Catalyst 2a(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251479
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C36H39MnN5O3
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3044.72875968 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1383 -27.4072 -20.1550 36.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4347 -431.7147 -366.4288 -85.9076 -63.1718 -112.3152

JOB |

Energies

Energy Value Units
SCF Done: -3044.72875968 Eh
Zero-point correction 0.684849 Eh
Thermal correction to Energy 0.726708 Eh
Thermal correction to Enthalpy 0.727652 Eh
Thermal correction to Gibbs Free Energy 0.610976 Eh
Sum of electronic and zero-point Energies -3044.043910 Eh
Sum of electronic and thermal Energies -3044.002052 Eh
Sum of electronic and thermal Enthalpies -3044.001108 Eh
Sum of electronic and thermal Free Energies -3044.117784 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1383 -27.4072 -20.1550 36.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4350 -431.7150 -366.4288 -85.9078 -63.1719 -112.3152

JOB |

Energies

Energy Value Units
SCF Done: -3044.72875968 Eh

Energy Value Units
HF -3044.7287597 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1383 -27.4072 -20.1550 36.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4348 -431.7148 -366.4288 -85.9077 -63.1719 -112.3152

JOB |

Energies

Energy Value Units
SCF Done: -3046.89380791 Eh

Energy Value Units
HF -3046.8938079 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4036 -27.6716 -20.2746 36.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.9687 -436.0369 -369.2821 -82.6911 -61.2811 -113.0465

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