GENERAL INFO

Title: /Endo_Nm TS-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251451
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C39H42F3MnN5O6
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 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: -3685.63192942 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4679 -28.1771 -10.8172 34.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.7602 -484.5221 -365.9893 -110.6593 17.3456 -95.3118

JOB |

Energies

Energy Value Units
SCF Done: -3685.63192942 Eh
Zero-point correction 0.754471 Eh
Thermal correction to Energy 0.806623 Eh
Thermal correction to Enthalpy 0.807567 Eh
Thermal correction to Gibbs Free Energy 0.666669 Eh
Sum of electronic and zero-point Energies -3684.877458 Eh
Sum of electronic and thermal Energies -3684.825307 Eh
Sum of electronic and thermal Enthalpies -3684.824362 Eh
Sum of electronic and thermal Free Energies -3684.965260 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4679 -28.1771 -10.8172 34.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.7603 -484.5221 -365.9894 -110.6593 17.3456 -95.3118

JOB |

Energies

Energy Value Units
SCF Done: -3688.55151323 Eh

Energy Value Units
HF -3688.5515132 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8523 -28.3445 -10.4844 34.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.7746 -489.6429 -367.0066 -107.2998 23.1051 -95.0614

Report data Creative Commons License
This HTML file Creative Commons License