GENERAL INFO

Title: /Exo 10a(ex)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251472
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

Full point group
Full point group C1 NOp 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: -3233.67096282 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 9.0193 -1.8715 13.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9566 -273.9244 -289.5050 27.9621 -23.5668 18.2886

JOB |

Energies

Energy Value Units
SCF Done: -3233.67096282 Eh
Zero-point correction 0.708737 Eh
Thermal correction to Energy 0.754730 Eh
Thermal correction to Enthalpy 0.755674 Eh
Thermal correction to Gibbs Free Energy 0.628188 Eh
Sum of electronic and zero-point Energies -3232.962226 Eh
Sum of electronic and thermal Energies -3232.916233 Eh
Sum of electronic and thermal Enthalpies -3232.915289 Eh
Sum of electronic and thermal Free Energies -3233.042775 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 9.0193 -1.8716 13.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9563 -273.9243 -289.5049 27.9621 -23.5670 18.2886

JOB |

Energies

Energy Value Units
SCF Done: -3233.67096282 Eh

Energy Value Units
HF -3233.6709628 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 9.0193 -1.8715 13.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9565 -273.9244 -289.5050 27.9621 -23.5669 18.2886

JOB |

Energies

Energy Value Units
SCF Done: -3236.05615900 Eh

Energy Value Units
HF -3236.056159 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6936 9.3717 -2.2753 14.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5245 -276.1109 -292.1168 29.6284 -25.3289 19.7092

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