GENERAL INFO

Title: /Endo_Nm TS-34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251422
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C40H43F3MnN5O8
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Frozen section

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: -3874.66819543 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7059 -8.4685 11.5446 15.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.7541 -371.5931 -350.2248 20.0096 12.7584 -21.9588

JOB |

Energies

Energy Value Units
SCF Done: -3874.66819543 Eh
Zero-point correction 0.779631 Eh
Thermal correction to Energy 0.834703 Eh
Thermal correction to Enthalpy 0.835647 Eh
Thermal correction to Gibbs Free Energy 0.689080 Eh
Sum of electronic and zero-point Energies -3873.888564 Eh
Sum of electronic and thermal Energies -3873.833492 Eh
Sum of electronic and thermal Enthalpies -3873.832548 Eh
Sum of electronic and thermal Free Energies -3873.979115 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7060 -8.4685 11.5446 15.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.7541 -371.5931 -350.2249 20.0096 12.7584 -21.9587

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