GENERAL INFO

Title: /Endo_Ns 6a(+)-Ns
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251416
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C36H41MnN5O3
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: -3045.68905980 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
38.5757 7.9751 10.2979 40.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1447 -197.1462 -217.1812 101.2031 106.7448 18.5411

JOB |

Energies

Energy Value Units
SCF Done: -3045.68905980 Eh
Zero-point correction 0.711592 Eh
Thermal correction to Energy 0.753646 Eh
Thermal correction to Enthalpy 0.754591 Eh
Thermal correction to Gibbs Free Energy 0.637814 Eh
Sum of electronic and zero-point Energies -3044.977467 Eh
Sum of electronic and thermal Energies -3044.935413 Eh
Sum of electronic and thermal Enthalpies -3044.934469 Eh
Sum of electronic and thermal Free Energies -3045.051246 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
38.5757 7.9751 10.2979 40.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1448 -197.1460 -217.1813 101.2031 106.7447 18.5411

JOB |

Energies

Energy Value Units
SCF Done: -3045.68905980 Eh

Energy Value Units
HF -3045.6890598 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
38.5757 7.9751 10.2979 40.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1447 -197.1461 -217.1813 101.2031 106.7447 18.5411

JOB |

Energies

Energy Value Units
SCF Done: -3047.85590421 Eh

Energy Value Units
HF -3047.8559042 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
38.8972 7.9770 10.1601 40.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
21.6406 -197.4546 -218.9731 102.9165 107.0786 18.2096

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