GENERAL INFO

Title: /Endo_Ns TS-20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251412
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: -3233.65376637 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5764 -1.7463 -11.1946 14.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1279 -272.3068 -344.0524 42.5560 -18.0338 -31.6564

JOB |

Energies

Energy Value Units
SCF Done: -3233.65376637 Eh
Zero-point correction 0.710539 Eh
Thermal correction to Energy 0.754229 Eh
Thermal correction to Enthalpy 0.755173 Eh
Thermal correction to Gibbs Free Energy 0.636907 Eh
Sum of electronic and zero-point Energies -3232.943227 Eh
Sum of electronic and thermal Energies -3232.899537 Eh
Sum of electronic and thermal Enthalpies -3232.898593 Eh
Sum of electronic and thermal Free Energies -3233.016860 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5764 -1.7463 -11.1945 14.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1278 -272.3068 -344.0524 42.5561 -18.0336 -31.6563

JOB |

Energies

Energy Value Units
SCF Done: -3236.03103702 Eh

Energy Value Units
HF -3236.031037 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1572 -1.6316 -11.4353 15.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2615 -272.9555 -347.1511 45.7805 -16.7867 -31.5428

Report data Creative Commons License
This HTML file Creative Commons License