GENERAL INFO

Title: /Endo_Ns TS-22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251411
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] (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: -3874.56672762 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0019 -1.2240 -2.3774 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3852 -312.9453 -341.3455 32.3085 41.2329 -9.4571

JOB |

Energies

Energy Value Units
SCF Done: -3874.56672762 Eh
Zero-point correction 0.782952 Eh
Thermal correction to Energy 0.837839 Eh
Thermal correction to Enthalpy 0.838783 Eh
Thermal correction to Gibbs Free Energy 0.693644 Eh
Sum of electronic and zero-point Energies -3873.783775 Eh
Sum of electronic and thermal Energies -3873.728888 Eh
Sum of electronic and thermal Enthalpies -3873.727944 Eh
Sum of electronic and thermal Free Energies -3873.873084 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0019 -1.2240 -2.3774 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3853 -312.9454 -341.3455 32.3085 41.2329 -9.4571

JOB |

Energies

Energy Value Units
SCF Done: -3877.70190518 Eh

Energy Value Units
HF -3877.7019052 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1928 -0.9515 -2.3970 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.2026 -314.0873 -344.3708 35.9290 44.0434 -9.5323

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