GENERAL INFO

Title: /Activation_of_Catalyst 1a(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251481
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C36H39BrMnN5O3
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 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: -5618.55387583 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6229 -32.4027 -14.7822 39.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2588 -514.2844 -344.0258 -124.7087 -52.5538 -96.1079

JOB |

Energies

Energy Value Units
SCF Done: -5618.55387583 Eh
Zero-point correction 0.685781 Eh
Thermal correction to Energy 0.729973 Eh
Thermal correction to Enthalpy 0.730917 Eh
Thermal correction to Gibbs Free Energy 0.607714 Eh
Sum of electronic and zero-point Energies -5617.868095 Eh
Sum of electronic and thermal Energies -5617.823903 Eh
Sum of electronic and thermal Enthalpies -5617.822959 Eh
Sum of electronic and thermal Free Energies -5617.946162 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6230 -32.4027 -14.7822 39.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2589 -514.2846 -344.0256 -124.7088 -52.5537 -96.1079

JOB |

Energies

Energy Value Units
SCF Done: -5618.55387583 Eh

Energy Value Units
HF -5618.5538758 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6229 -32.4026 -14.7822 39.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2586 -514.2842 -344.0259 -124.7085 -52.5539 -96.1079

JOB |

Energies

Energy Value Units
SCF Done: -5621.02770818 Eh

Energy Value Units
HF -5621.0277082 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2707 -33.1660 -14.4097 40.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.0678 -525.9091 -343.9173 -125.7069 -49.9198 -95.5751

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