GENERAL INFO

Title: /Activation_of_Catalyst 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251482
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: 0 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: -5618.46393011 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7575 -7.1760 1.4268 13.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1515 -356.8059 -255.4352 28.0721 45.0076 1.2221

JOB |

Energies

Energy Value Units
SCF Done: -5618.46393011 Eh
Zero-point correction 0.689447 Eh
Thermal correction to Energy 0.733390 Eh
Thermal correction to Enthalpy 0.734334 Eh
Thermal correction to Gibbs Free Energy 0.612082 Eh
Sum of electronic and zero-point Energies -5617.774483 Eh
Sum of electronic and thermal Energies -5617.730540 Eh
Sum of electronic and thermal Enthalpies -5617.729596 Eh
Sum of electronic and thermal Free Energies -5617.851849 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7575 -7.1760 1.4268 13.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1513 -356.8054 -255.4350 28.0722 45.0075 1.2225

JOB |

Energies

Energy Value Units
SCF Done: -5618.46393011 Eh

Energy Value Units
HF -5618.4639301 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7575 -7.1760 1.4268 13.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1514 -356.8058 -255.4352 28.0721 45.0075 1.2222

JOB |

Energies

Energy Value Units
SCF Done: -5620.93515051 Eh

Energy Value Units
HF -5620.9351505 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1108 -7.7388 1.6651 13.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0636 -365.1802 -255.2798 28.1056 46.9270 1.5558

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