GENERAL INFO

Title: /Endo_Ns TS-19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251417
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: 0 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: -3686.11705276 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9385 8.9264 3.2658 16.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0387 -285.3902 -292.4208 102.9156 72.5211 10.9609

JOB |

Energies

Energy Value Units
SCF Done: -3686.11705276 Eh
Zero-point correction 0.763747 Eh
Thermal correction to Energy 0.816478 Eh
Thermal correction to Enthalpy 0.817422 Eh
Thermal correction to Gibbs Free Energy 0.672583 Eh
Sum of electronic and zero-point Energies -3685.353306 Eh
Sum of electronic and thermal Energies -3685.300575 Eh
Sum of electronic and thermal Enthalpies -3685.299630 Eh
Sum of electronic and thermal Free Energies -3685.444470 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9385 8.9264 3.2658 16.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0386 -285.3902 -292.4208 102.9157 72.5211 10.9608

JOB |

Energies

Energy Value Units
SCF Done: -3689.03878360 Eh

Energy Value Units
HF -3689.0387836 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3678 9.1742 3.2988 17.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9661 -287.6887 -295.0086 105.3941 74.3646 10.9250

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