GENERAL INFO

Title: /Endo_Nm 5a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251437
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H40MnN5O5
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: -3233.69824159 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5737 3.4921 -6.0763 13.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0458 -252.3140 -318.4657 73.9935 18.8959 10.6554

JOB |

Energies

Energy Value Units
SCF Done: -3233.69824159 Eh
Zero-point correction 0.713598 Eh
Thermal correction to Energy 0.759180 Eh
Thermal correction to Enthalpy 0.760125 Eh
Thermal correction to Gibbs Free Energy 0.635085 Eh
Sum of electronic and zero-point Energies -3232.984643 Eh
Sum of electronic and thermal Energies -3232.939061 Eh
Sum of electronic and thermal Enthalpies -3232.938117 Eh
Sum of electronic and thermal Free Energies -3233.063157 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5737 3.4920 -6.0763 13.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0457 -252.3142 -318.4659 73.9936 18.8961 10.6552

JOB |

Energies

Energy Value Units
SCF Done: -3233.69824159 Eh

Energy Value Units
HF -3233.6982416 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5737 3.4921 -6.0763 13.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0457 -252.3140 -318.4658 73.9936 18.8960 10.6553

JOB |

Energies

Energy Value Units
SCF Done: -3236.08030953 Eh

Energy Value Units
HF -3236.0803095 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9944 3.5460 -6.2784 13.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5284 -254.4087 -322.1326 76.4062 19.5987 11.1504

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