GENERAL INFO

Title: Re-4_T1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331646
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: -1479.14213993 Eh

Spin

S^2

S**2 before annihilation = 2.0334

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.7464 -20.8695 -33.1227 53.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
11.1142 -101.8356 -26.8275 79.1700 170.2021 61.0494

JOB |

Energies

Energy Value Units
SCF Done: -1479.14213993 Eh
Zero-point correction 0.612463 Eh
Thermal correction to Energy 0.644649 Eh
Thermal correction to Enthalpy 0.645593 Eh
Thermal correction to Gibbs Free Energy 0.544387 Eh
Sum of electronic and zero-point Energies -1478.529677 Eh
Sum of electronic and thermal Energies -1478.497491 Eh
Sum of electronic and thermal Enthalpies -1478.496547 Eh
Sum of electronic and thermal Free Energies -1478.597753 Eh

Spin

S^2

S**2 before annihilation = 2.0334

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.7464 -20.8695 -33.1227 53.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
11.1142 -101.8356 -26.8275 79.1700 170.2021 61.0494

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