GENERAL INFO

Title: /Endo_Ns 6a-Ns
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251407
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

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: -3045.78175283 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5433 -11.6372 -6.1041 16.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5840 -345.3356 -307.0037 -21.4680 9.3720 -63.2605

JOB |

Energies

Energy Value Units
SCF Done: -3045.78175283 Eh
Zero-point correction 0.708163 Eh
Thermal correction to Energy 0.750040 Eh
Thermal correction to Enthalpy 0.750985 Eh
Thermal correction to Gibbs Free Energy 0.634607 Eh
Sum of electronic and zero-point Energies -3045.073590 Eh
Sum of electronic and thermal Energies -3045.031712 Eh
Sum of electronic and thermal Enthalpies -3045.030768 Eh
Sum of electronic and thermal Free Energies -3045.147146 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5434 -11.6372 -6.1041 16.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5839 -345.3359 -307.0038 -21.4680 9.3721 -63.2606

JOB |

Energies

Energy Value Units
SCF Done: -3045.78175283 Eh

Energy Value Units
HF -3045.7817528 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5433 -11.6372 -6.1041 16.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5839 -345.3357 -307.0037 -21.4680 9.3721 -63.2605

JOB |

Energies

Energy Value Units
SCF Done: -3047.94889402 Eh

Energy Value Units
HF -3047.948894 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8303 -11.7294 -6.1467 17.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8531 -347.4860 -308.5985 -20.5702 10.1945 -63.8345

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