GENERAL INFO

Title: /Endo_Nm 4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251449
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C36H40MnN5O3
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 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: -3045.21993620 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7268 -1.5385 -2.6796 12.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3792 -270.5568 -269.3644 57.2453 32.3666 -5.7516

JOB |

Energies

Energy Value Units
SCF Done: -3045.21993620 Eh
Zero-point correction 0.694774 Eh
Thermal correction to Energy 0.736934 Eh
Thermal correction to Enthalpy 0.737878 Eh
Thermal correction to Gibbs Free Energy 0.620267 Eh
Sum of electronic and zero-point Energies -3044.525162 Eh
Sum of electronic and thermal Energies -3044.483003 Eh
Sum of electronic and thermal Enthalpies -3044.482058 Eh
Sum of electronic and thermal Free Energies -3044.599669 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7268 -1.5384 -2.6796 12.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3793 -270.5567 -269.3645 57.2454 32.3667 -5.7516

JOB |

Energies

Energy Value Units
SCF Done: -3045.21993620 Eh

Energy Value Units
HF -3045.2199362 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7268 -1.5385 -2.6795 12.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3792 -270.5569 -269.3642 57.2452 32.3666 -5.7515

JOB |

Energies

Energy Value Units
SCF Done: -3047.38526362 Eh

Energy Value Units
HF -3047.3852636 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1325 -1.6821 -2.7239 12.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2311 -273.2278 -271.2114 59.0701 33.3591 -6.3010

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