GENERAL INFO

Title: /Endo_Nm TS-13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251426
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: -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: -3233.75505462 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 2.0098 8.8129 9.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4564 -317.0350 -299.2173 -6.0356 0.8794 11.4005

JOB |

Energies

Energy Value Units
SCF Done: -3233.75505462 Eh
Zero-point correction 0.708162 Eh
Thermal correction to Energy 0.752724 Eh
Thermal correction to Enthalpy 0.753668 Eh
Thermal correction to Gibbs Free Energy 0.633039 Eh
Sum of electronic and zero-point Energies -3233.046893 Eh
Sum of electronic and thermal Energies -3233.002331 Eh
Sum of electronic and thermal Enthalpies -3233.001387 Eh
Sum of electronic and thermal Free Energies -3233.122015 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 2.0098 8.8129 9.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4564 -317.0351 -299.2173 -6.0356 0.8794 11.4005

JOB |

Energies

Energy Value Units
SCF Done: -3236.13823418 Eh

Energy Value Units
HF -3236.1382342 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 2.6451 9.6329 10.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1782 -320.3121 -301.6025 -6.6520 1.2937 11.8756

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