GENERAL INFO

Title: piperalin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466130
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C16H22Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1748.77712046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2930 4.4715 -0.3042 15.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8628 -133.5877 -127.2713 -1.9867 -3.2770 2.0485

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Energies

Energy Value Units
SCF Done: -1748.77712046 Eh
Zero-point correction 0.364871 Eh
Thermal correction to Energy 0.384793 Eh
Thermal correction to Enthalpy 0.385737 Eh
Thermal correction to Gibbs Free Energy 0.315957 Eh
Sum of electronic and zero-point Energies -1748.412250 Eh
Sum of electronic and thermal Energies -1748.392327 Eh
Sum of electronic and thermal Enthalpies -1748.391383 Eh
Sum of electronic and thermal Free Energies -1748.461163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2930 4.4715 -0.3042 15.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8628 -133.5877 -127.2713 -1.9867 -3.2770 2.0485

JOB |

Energies

Energy Value Units
SCF Done: -1748.77712046 Eh

Energy Value Units
HF -1748.7771205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2930 4.4715 -0.3042 15.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8628 -133.5877 -127.2713 -1.9867 -3.2770 2.0485

JOB |

Energies

Energy Value Units
SCF Done: -1748.77712046 Eh

Energy Value Units
HF -1748.7771205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2930 4.4715 -0.3042 15.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8628 -133.5877 -127.2713 -1.9867 -3.2770 2.0485

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1748.84123385 Eh

Energy Value Units
HF -1748.8412339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1758 4.4793 -0.3453 15.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3639 -133.2597 -126.8375 -2.2286 -3.3775 2.2864

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