GENERAL INFO

Title: /Activation_of_Catalyst 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251480
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: 0 2

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: -3044.62531015 Eh

Spin

S^2

S**2 before annihilation = 0.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3652 -2.5705 -1.6280 12.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8853 -283.2202 -263.5647 58.3390 36.5731 -7.3297

JOB |

Energies

Energy Value Units
SCF Done: -3044.62531015 Eh
Zero-point correction 0.686408 Eh
Thermal correction to Energy 0.728630 Eh
Thermal correction to Enthalpy 0.729574 Eh
Thermal correction to Gibbs Free Energy 0.610471 Eh
Sum of electronic and zero-point Energies -3043.938902 Eh
Sum of electronic and thermal Energies -3043.896680 Eh
Sum of electronic and thermal Enthalpies -3043.895736 Eh
Sum of electronic and thermal Free Energies -3044.014839 Eh

Spin

S^2

S**2 before annihilation = 0.7635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3652 -2.5705 -1.6279 12.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8852 -283.2202 -263.5645 58.3391 36.5732 -7.3295

JOB |

Energies

Energy Value Units
SCF Done: -3044.62531015 Eh

Energy Value Units
HF -3044.6253101 Eh

Spin

S^2

S**2 before annihilation = 0.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3652 -2.5705 -1.6279 12.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8852 -283.2203 -263.5645 58.3391 36.5732 -7.3296

JOB |

Energies

Energy Value Units
SCF Done: -3046.78859624 Eh

Energy Value Units
HF -3046.7885962 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0035 -2.7912 -1.7019 13.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4717 -286.7684 -265.3748 61.5556 38.1088 -8.0033

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