GENERAL INFO

Title: piperalin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432016
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H21Cl2NO2
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: 0 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

JOB |

Energies

Energy Value Units
SCF Done: -1748.30503315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9101 -0.1119 0.9399 3.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0679 -138.9345 -140.1416 -3.3857 11.8710 -5.6949

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Energies

Energy Value Units
SCF Done: -1748.30503315 Eh
Zero-point correction 0.347965 Eh
Thermal correction to Energy 0.368147 Eh
Thermal correction to Enthalpy 0.369091 Eh
Thermal correction to Gibbs Free Energy 0.297733 Eh
Sum of electronic and zero-point Energies -1747.957068 Eh
Sum of electronic and thermal Energies -1747.936886 Eh
Sum of electronic and thermal Enthalpies -1747.935942 Eh
Sum of electronic and thermal Free Energies -1748.007301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9101 -0.1119 0.9399 3.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0679 -138.9345 -140.1416 -3.3857 11.8710 -5.6949

JOB |

Energies

Energy Value Units
SCF Done: -1748.30503315 Eh

Energy Value Units
HF -1748.3050331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9101 -0.1119 0.9399 3.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0678 -138.9345 -140.1416 -3.3857 11.8710 -5.6949

JOB |

Energies

Energy Value Units
SCF Done: -1748.30503315 Eh

Energy Value Units
HF -1748.3050331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9101 -0.1119 0.9399 3.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0678 -138.9345 -140.1416 -3.3857 11.8710 -5.6949

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1748.36892002 Eh

Energy Value Units
HF -1748.36892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7836 -0.1507 0.9679 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9711 -138.5621 -140.0294 -3.0762 11.7256 -5.6805

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