GENERAL INFO

Title: /Endo_Nm 4a(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251436
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: -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: -3045.30894296 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6638 -26.7194 -19.0653 37.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.8504 -426.6104 -356.9754 -100.6544 -70.3803 -105.5510

JOB |

Energies

Energy Value Units
SCF Done: -3045.30894296 Eh
Zero-point correction 0.691178 Eh
Thermal correction to Energy 0.733652 Eh
Thermal correction to Enthalpy 0.734596 Eh
Thermal correction to Gibbs Free Energy 0.615854 Eh
Sum of electronic and zero-point Energies -3044.617765 Eh
Sum of electronic and thermal Energies -3044.575291 Eh
Sum of electronic and thermal Enthalpies -3044.574347 Eh
Sum of electronic and thermal Free Energies -3044.693089 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6638 -26.7194 -19.0653 37.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.8506 -426.6104 -356.9754 -100.6545 -70.3802 -105.5510

JOB |

Energies

Energy Value Units
SCF Done: -3045.30894296 Eh

Energy Value Units
HF -3045.308943 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6638 -26.7194 -19.0653 37.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.8506 -426.6104 -356.9754 -100.6545 -70.3802 -105.5510

JOB |

Energies

Energy Value Units
SCF Done: -3047.47541350 Eh

Energy Value Units
HF -3047.4754135 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3159 -26.9785 -19.0062 37.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.2505 -431.3338 -358.9133 -99.8158 -68.9705 -106.1487

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