GENERAL INFO

Title: /Endo_Nm 6a-Nm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251434
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: 0 2

Full point group
Full point group C1 NOp 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: -3045.78798384 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2147 30.5291 -4.4632 31.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4934 -194.9240 -271.3799 -18.9313 3.5222 -10.2024

JOB |

Energies

Energy Value Units
SCF Done: -3045.78798384 Eh
Zero-point correction 0.708171 Eh
Thermal correction to Energy 0.750525 Eh
Thermal correction to Enthalpy 0.751469 Eh
Thermal correction to Gibbs Free Energy 0.633350 Eh
Sum of electronic and zero-point Energies -3045.079813 Eh
Sum of electronic and thermal Energies -3045.037459 Eh
Sum of electronic and thermal Enthalpies -3045.036515 Eh
Sum of electronic and thermal Free Energies -3045.154634 Eh

Spin

S^2

S**2 before annihilation = 0.7604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2147 30.5291 -4.4632 31.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4934 -194.9238 -271.3798 -18.9312 3.5223 -10.2024

JOB |

Energies

Energy Value Units
SCF Done: -3045.78798384 Eh

Energy Value Units
HF -3045.7879838 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2147 30.5291 -4.4633 31.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4935 -194.9242 -271.3800 -18.9314 3.5222 -10.2024

JOB |

Energies

Energy Value Units
SCF Done: -3047.95580869 Eh

Energy Value Units
HF -3047.9558087 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3119 30.9448 -4.4942 32.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1501 -197.8707 -273.1177 -18.8922 3.6309 -10.0282

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