GENERAL INFO

Title: back_to_9_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331063
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: -1479.23673268 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9886 -12.2531 -0.8660 20.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7878 -158.7709 -169.1434 2.4898 5.5747 16.2985

JOB |

Energies

Energy Value Units
SCF Done: -1479.23673268 Eh
Zero-point correction 0.621310 Eh
Thermal correction to Energy 0.650557 Eh
Thermal correction to Enthalpy 0.651502 Eh
Thermal correction to Gibbs Free Energy 0.559110 Eh
Sum of electronic and zero-point Energies -1478.615423 Eh
Sum of electronic and thermal Energies -1478.586175 Eh
Sum of electronic and thermal Enthalpies -1478.585231 Eh
Sum of electronic and thermal Free Energies -1478.677623 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9886 -12.2531 -0.8660 20.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7878 -158.7709 -169.1434 2.4898 5.5747 16.2985

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