GENERAL INFO

Title: back_to_Re-SP_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331979
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: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1479.23268790 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7334 -1.3366 -0.9314 9.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9053 -142.9654 -178.9490 -4.9069 -4.5230 6.6531

JOB |

Energies

Energy Value Units
SCF Done: -1479.23268790 Eh
Zero-point correction 0.621093 Eh
Thermal correction to Energy 0.650259 Eh
Thermal correction to Enthalpy 0.651204 Eh
Thermal correction to Gibbs Free Energy 0.560194 Eh
Sum of electronic and zero-point Energies -1478.611595 Eh
Sum of electronic and thermal Energies -1478.582429 Eh
Sum of electronic and thermal Enthalpies -1478.581484 Eh
Sum of electronic and thermal Free Energies -1478.672494 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7334 -1.3366 -0.9314 9.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9053 -142.9654 -178.9490 -4.9069 -4.5230 6.6531

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