GENERAL INFO

Title: /Exo 5a(ex)(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251463
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: -1 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: -3233.79079084 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8186 -35.2153 -12.7584 42.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.2382 -555.2178 -328.3573 -156.6936 -47.9164 -86.6510

JOB |

Energies

Energy Value Units
SCF Done: -3233.79079084 Eh
Zero-point correction 0.708277 Eh
Thermal correction to Energy 0.754190 Eh
Thermal correction to Enthalpy 0.755134 Eh
Thermal correction to Gibbs Free Energy 0.628937 Eh
Sum of electronic and zero-point Energies -3233.082514 Eh
Sum of electronic and thermal Energies -3233.036601 Eh
Sum of electronic and thermal Enthalpies -3233.035657 Eh
Sum of electronic and thermal Free Energies -3233.161854 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8185 -35.2153 -12.7584 42.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.2380 -555.2180 -328.3576 -156.6934 -47.9163 -86.6511

JOB |

Energies

Energy Value Units
SCF Done: -3233.79079084 Eh

Energy Value Units
HF -3233.7907908 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8185 -35.2154 -12.7584 42.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.2380 -555.2181 -328.3577 -156.6936 -47.9166 -86.6513

JOB |

Energies

Energy Value Units
SCF Done: -3236.17725782 Eh

Energy Value Units
HF -3236.1772578 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6219 -35.8161 -12.3445 42.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.7141 -565.2184 -328.1101 -158.4373 -45.3844 -84.9888

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