GENERAL INFO

Title: CIS_+121_4_-37_6_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332010
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: -1479.22128803 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.8140 -38.2221 -14.1830 56.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
54.2853 -7.9247 -147.8461 142.7013 86.7218 53.0113

JOB |

Energies

Energy Value Units
SCF Done: -1479.22128803 Eh
Zero-point correction 0.621366 Eh
Thermal correction to Energy 0.651564 Eh
Thermal correction to Enthalpy 0.652508 Eh
Thermal correction to Gibbs Free Energy 0.559638 Eh
Sum of electronic and zero-point Energies -1478.599922 Eh
Sum of electronic and thermal Energies -1478.569724 Eh
Sum of electronic and thermal Enthalpies -1478.568780 Eh
Sum of electronic and thermal Free Energies -1478.661650 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.8140 -38.2221 -14.1830 56.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
54.2853 -7.9247 -147.8461 142.7013 86.7218 53.0113

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