GENERAL INFO

Title: /Endo_Nm 10a(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251431
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: -3233.75903232 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 5.0747 12.9237 13.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.3765 -326.7862 -312.6546 -0.7883 -2.4058 2.9678

JOB |

Energies

Energy Value Units
SCF Done: -3233.75903232 Eh
Zero-point correction 0.707279 Eh
Thermal correction to Energy 0.753772 Eh
Thermal correction to Enthalpy 0.754716 Eh
Thermal correction to Gibbs Free Energy 0.625774 Eh
Sum of electronic and zero-point Energies -3233.051753 Eh
Sum of electronic and thermal Energies -3233.005261 Eh
Sum of electronic and thermal Enthalpies -3233.004317 Eh
Sum of electronic and thermal Free Energies -3233.133258 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 5.0747 12.9237 13.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.3766 -326.7863 -312.6547 -0.7883 -2.4058 2.9677

JOB |

Energies

Energy Value Units
SCF Done: -3233.75903232 Eh

Energy Value Units
HF -3233.7590323 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 5.0747 12.9237 13.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.3765 -326.7862 -312.6546 -0.7883 -2.4058 2.9677

JOB |

Energies

Energy Value Units
SCF Done: -3236.15034566 Eh

Energy Value Units
HF -3236.1503457 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4126 5.6687 14.3464 15.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2126 -331.2140 -317.0619 -0.6678 -2.8023 2.8177

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