GENERAL INFO

Title: /Endo_Ns TS-21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251415
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: -3045.66807172 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.9850 21.8626 11.9532 41.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3532 -130.0845 -195.9938 156.7230 101.3121 55.7150

JOB |

Energies

Energy Value Units
SCF Done: -3045.66807172 Eh
Zero-point correction 0.705286 Eh
Thermal correction to Energy 0.746898 Eh
Thermal correction to Enthalpy 0.747842 Eh
Thermal correction to Gibbs Free Energy 0.632905 Eh
Sum of electronic and zero-point Energies -3044.962785 Eh
Sum of electronic and thermal Energies -3044.921174 Eh
Sum of electronic and thermal Enthalpies -3044.920230 Eh
Sum of electronic and thermal Free Energies -3045.035167 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.9850 21.8626 11.9532 41.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3531 -130.0846 -195.9938 156.7229 101.3120 55.7149

JOB |

Energies

Energy Value Units
SCF Done: -3047.83095006 Eh

Energy Value Units
HF -3047.8309501 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.2600 21.8611 11.8096 41.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5865 -130.7869 -197.7046 158.1748 101.7559 55.0428

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