GENERAL INFO

Title: /Endo_Ns TS-24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251408
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

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: -3686.20804415 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1745 -18.0123 -13.6241 26.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6750 -457.5421 -387.8602 -62.9588 -27.4533 -90.8417

JOB |

Energies

Energy Value Units
SCF Done: -3686.20804415 Eh
Zero-point correction 0.759911 Eh
Thermal correction to Energy 0.813156 Eh
Thermal correction to Enthalpy 0.814100 Eh
Thermal correction to Gibbs Free Energy 0.666274 Eh
Sum of electronic and zero-point Energies -3685.448133 Eh
Sum of electronic and thermal Energies -3685.394888 Eh
Sum of electronic and thermal Enthalpies -3685.393944 Eh
Sum of electronic and thermal Free Energies -3685.541770 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1745 -18.0122 -13.6241 26.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6750 -457.5422 -387.8601 -62.9587 -27.4533 -90.8417

JOB |

Energies

Energy Value Units
SCF Done: -3689.13123875 Eh

Energy Value Units
HF -3689.1312387 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7535 -17.8257 -13.5110 26.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.5406 -461.4728 -390.8046 -61.0661 -25.2451 -90.7679

Report data Creative Commons License
This HTML file Creative Commons License