GENERAL INFO

Title: /Activation_of_Catalyst 2a(+)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251478
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: -3044.50140556 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.6923 20.8806 18.5982 43.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0910 -147.9904 -153.4328 156.8531 125.0078 97.2478

JOB |

Energies

Energy Value Units
SCF Done: -3044.50140556 Eh
Zero-point correction 0.689990 Eh
Thermal correction to Energy 0.731406 Eh
Thermal correction to Enthalpy 0.732351 Eh
Thermal correction to Gibbs Free Energy 0.617151 Eh
Sum of electronic and zero-point Energies -3043.811415 Eh
Sum of electronic and thermal Energies -3043.769999 Eh
Sum of electronic and thermal Enthalpies -3043.769055 Eh
Sum of electronic and thermal Free Energies -3043.884255 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.6923 20.8806 18.5982 43.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0910 -147.9906 -153.4329 156.8530 125.0078 97.2476

JOB |

Energies

Energy Value Units
SCF Done: -3044.50140556 Eh

Energy Value Units
HF -3044.5014056 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.6922 20.8806 18.5982 43.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0910 -147.9902 -153.4327 156.8530 125.0077 97.2478

JOB |

Energies

Energy Value Units
SCF Done: -3046.66316443 Eh

Energy Value Units
HF -3046.6631644 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.0783 20.7274 18.5871 43.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5452 -150.3535 -154.5872 158.7476 125.9871 96.9086

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