GENERAL INFO

Title: /Endo_Ns 9a(+)-Ns
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251410
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H41MnN5O5
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: -3234.15055185 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.2387 9.6676 4.4450 41.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
48.5249 -223.5055 -264.1451 107.1899 90.5556 12.2680

JOB |

Energies

Energy Value Units
SCF Done: -3234.15055185 Eh
Zero-point correction 0.730728 Eh
Thermal correction to Energy 0.774837 Eh
Thermal correction to Enthalpy 0.775781 Eh
Thermal correction to Gibbs Free Energy 0.655431 Eh
Sum of electronic and zero-point Energies -3233.419824 Eh
Sum of electronic and thermal Energies -3233.375715 Eh
Sum of electronic and thermal Enthalpies -3233.374771 Eh
Sum of electronic and thermal Free Energies -3233.495121 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.2387 9.6676 4.4450 41.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
48.5250 -223.5052 -264.1449 107.1899 90.5555 12.2681

JOB |

Energies

Energy Value Units
SCF Done: -3234.15055185 Eh

Energy Value Units
HF -3234.1505519 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.2387 9.6676 4.4450 41.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
48.5249 -223.5054 -264.1451 107.1899 90.5556 12.2681

JOB |

Energies

Energy Value Units
SCF Done: -3236.52876708 Eh

Energy Value Units
HF -3236.5287671 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.6381 9.8865 4.1922 42.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
52.0440 -222.8677 -266.2223 110.1655 91.2972 12.6876

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