GENERAL INFO

Title: /Endo_Nm TS-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251445
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: 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: -3233.64231091 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.0511 -14.8633 -0.1536 32.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
69.1939 -374.8874 -278.7271 -1.6905 137.2935 -61.3743

JOB |

Energies

Energy Value Units
SCF Done: -3233.64231091 Eh
Zero-point correction 0.713602 Eh
Thermal correction to Energy 0.758767 Eh
Thermal correction to Enthalpy 0.759712 Eh
Thermal correction to Gibbs Free Energy 0.636097 Eh
Sum of electronic and zero-point Energies -3232.928709 Eh
Sum of electronic and thermal Energies -3232.883543 Eh
Sum of electronic and thermal Enthalpies -3232.882599 Eh
Sum of electronic and thermal Free Energies -3233.006214 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.0511 -14.8634 -0.1536 32.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
69.1938 -374.8875 -278.7270 -1.6907 137.2933 -61.3744

JOB |

Energies

Energy Value Units
SCF Done: -3236.02683941 Eh

Energy Value Units
HF -3236.0268394 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.1661 -14.5156 -0.6901 33.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
78.9217 -374.6630 -284.3262 4.9389 139.5999 -60.6108

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