GENERAL INFO

Title: TRANS_+85_6_+74_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331985
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1479.22442447 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-43.8563 -44.1701 -25.5507 67.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
83.1743 33.1794 -89.2838 205.4309 131.2757 132.3300

JOB |

Energies

Energy Value Units
SCF Done: -1479.22442447 Eh
Zero-point correction 0.625608 Eh
Thermal correction to Energy 0.654687 Eh
Thermal correction to Enthalpy 0.655631 Eh
Thermal correction to Gibbs Free Energy 0.567501 Eh
Sum of electronic and zero-point Energies -1478.598817 Eh
Sum of electronic and thermal Energies -1478.569737 Eh
Sum of electronic and thermal Enthalpies -1478.568793 Eh
Sum of electronic and thermal Free Energies -1478.656924 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-43.8563 -44.1701 -25.5507 67.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
83.1743 33.1794 -89.2838 205.4309 131.2757 132.3300

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