GENERAL INFO

Title: piperalin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466132
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1748.77330103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2898 -4.7279 0.0847 16.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1126 -138.2454 -127.6294 -0.7512 3.9654 -2.2916

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Energies

Energy Value Units
SCF Done: -1748.77330103 Eh
Zero-point correction 0.363979 Eh
Thermal correction to Energy 0.384217 Eh
Thermal correction to Enthalpy 0.385161 Eh
Thermal correction to Gibbs Free Energy 0.313229 Eh
Sum of electronic and zero-point Energies -1748.409322 Eh
Sum of electronic and thermal Energies -1748.389084 Eh
Sum of electronic and thermal Enthalpies -1748.388140 Eh
Sum of electronic and thermal Free Energies -1748.460072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2898 -4.7279 0.0847 16.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1126 -138.2454 -127.6294 -0.7512 3.9654 -2.2916

JOB |

Energies

Energy Value Units
SCF Done: -1748.77330103 Eh

Energy Value Units
HF -1748.773301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2898 -4.7279 0.0847 16.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1126 -138.2454 -127.6294 -0.7512 3.9654 -2.2916

JOB |

Energies

Energy Value Units
SCF Done: -1748.77330103 Eh

Energy Value Units
HF -1748.773301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2898 -4.7279 0.0847 16.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1126 -138.2454 -127.6294 -0.7512 3.9654 -2.2916

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1748.83712544 Eh

Energy Value Units
HF -1748.8371254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1987 -4.7613 0.0426 16.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7728 -138.0159 -127.2247 -0.9949 4.0854 -2.5356

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