GENERAL INFO

Title: Si-IntA_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331046
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 3

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.17917367 Eh

Spin

S^2

S**2 before annihilation = 2.0219

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.1206 -22.5750 -34.3154 57.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0484 -95.3090 -25.7725 97.9003 173.1201 67.0433

JOB |

Energies

Energy Value Units
SCF Done: -1479.17917367 Eh
Zero-point correction 0.615548 Eh
Thermal correction to Energy 0.646629 Eh
Thermal correction to Enthalpy 0.647573 Eh
Thermal correction to Gibbs Free Energy 0.549370 Eh
Sum of electronic and zero-point Energies -1478.563626 Eh
Sum of electronic and thermal Energies -1478.532545 Eh
Sum of electronic and thermal Enthalpies -1478.531600 Eh
Sum of electronic and thermal Free Energies -1478.629804 Eh

Spin

S^2

S**2 before annihilation = 2.0219

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.1206 -22.5750 -34.3154 57.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0484 -95.3090 -25.7725 97.9003 173.1201 67.0433

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