GENERAL INFO

Title: /Endo_Nm TS-12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251435
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C39H43F3MnN5O6
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

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: -3686.21153180 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7627 -9.1849 -11.4141 17.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.8561 -325.8220 -333.5384 2.0966 -14.7197 10.4656

JOB |

Energies

Energy Value Units
SCF Done: -3686.21153180 Eh
Zero-point correction 0.760536 Eh
Thermal correction to Energy 0.813431 Eh
Thermal correction to Enthalpy 0.814375 Eh
Thermal correction to Gibbs Free Energy 0.671177 Eh
Sum of electronic and zero-point Energies -3685.450996 Eh
Sum of electronic and thermal Energies -3685.398101 Eh
Sum of electronic and thermal Enthalpies -3685.397157 Eh
Sum of electronic and thermal Free Energies -3685.540355 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7626 -9.1850 -11.4141 17.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.8558 -325.8220 -333.5384 2.0966 -14.7198 10.4656

JOB |

Energies

Energy Value Units
SCF Done: -3689.13288661 Eh

Energy Value Units
HF -3689.1328866 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7345 -9.5864 -11.8446 17.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.2588 -329.1839 -336.7882 2.3915 -14.7132 10.6034

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