GENERAL INFO

Title: /Endo_Nm TS-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251443
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: -3233.67331722 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5602 15.0495 9.4494 17.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9936 -254.1630 -276.5710 2.8640 -2.0277 0.6485

JOB |

Energies

Energy Value Units
SCF Done: -3233.67331722 Eh
Zero-point correction 0.711147 Eh
Thermal correction to Energy 0.754904 Eh
Thermal correction to Enthalpy 0.755848 Eh
Thermal correction to Gibbs Free Energy 0.637915 Eh
Sum of electronic and zero-point Energies -3232.962170 Eh
Sum of electronic and thermal Energies -3232.918414 Eh
Sum of electronic and thermal Enthalpies -3232.917469 Eh
Sum of electronic and thermal Free Energies -3233.035402 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5602 15.0495 9.4494 17.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9935 -254.1628 -276.5707 2.8640 -2.0276 0.6485

JOB |

Energies

Energy Value Units
SCF Done: -3236.05063565 Eh

Energy Value Units
HF -3236.0506356 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 15.3024 10.0597 18.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4479 -255.8501 -278.5799 2.9109 -2.1566 1.0128

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