GENERAL INFO

Title: /Endo_Ns TS-18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251414
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H40MnN5O5
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: -3233.64404431 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0280 -15.2088 -12.8165 24.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0067 -366.5792 -365.8741 -20.3178 -4.5144 -76.7249

JOB |

Energies

Energy Value Units
SCF Done: -3233.64404431 Eh
Zero-point correction 0.713583 Eh
Thermal correction to Energy 0.758451 Eh
Thermal correction to Enthalpy 0.759396 Eh
Thermal correction to Gibbs Free Energy 0.637365 Eh
Sum of electronic and zero-point Energies -3232.930462 Eh
Sum of electronic and thermal Energies -3232.885593 Eh
Sum of electronic and thermal Enthalpies -3232.884649 Eh
Sum of electronic and thermal Free Energies -3233.006680 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0280 -15.2088 -12.8165 24.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0069 -366.5794 -365.8742 -20.3179 -4.5144 -76.7249

JOB |

Energies

Energy Value Units
SCF Done: -3236.02840102 Eh

Energy Value Units
HF -3236.028401 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1562 -14.8349 -13.3877 25.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2355 -365.9646 -371.4162 -13.3812 -2.4341 -76.0442

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