GENERAL INFO

Title: piperalin_CONF282_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432008
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1748.29075870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6794 0.2027 1.1499 2.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7957 -150.9049 -143.6442 -6.1651 3.8190 -1.9288

JOB |

Energies

Energy Value Units
SCF Done: -1748.29075870 Eh
Zero-point correction 0.347813 Eh
Thermal correction to Energy 0.368430 Eh
Thermal correction to Enthalpy 0.369374 Eh
Thermal correction to Gibbs Free Energy 0.294896 Eh
Sum of electronic and zero-point Energies -1747.942945 Eh
Sum of electronic and thermal Energies -1747.922329 Eh
Sum of electronic and thermal Enthalpies -1747.921384 Eh
Sum of electronic and thermal Free Energies -1747.995863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6794 0.2027 1.1499 2.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7957 -150.9049 -143.6442 -6.1651 3.8190 -1.9288

JOB |

Energies

Energy Value Units
SCF Done: -1748.29075870 Eh

Energy Value Units
HF -1748.2907587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6794 0.2027 1.1499 2.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7957 -150.9049 -143.6442 -6.1651 3.8190 -1.9288

JOB |

Energies

Energy Value Units
SCF Done: -1748.29075870 Eh

Energy Value Units
HF -1748.2907587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6794 0.2027 1.1499 2.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7957 -150.9049 -143.6442 -6.1651 3.8190 -1.9288

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35475656 Eh

Energy Value Units
HF -1748.3547566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6521 0.0871 1.0969 2.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6949 -150.9468 -143.0907 -6.1048 3.6760 -1.9012

Report data Creative Commons License
This HTML file Creative Commons License