GENERAL INFO

Title: piperalin_CONF138_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432011
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: -1748.29179392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4643 0.4358 0.7815 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1757 -151.7099 -144.1695 -1.4660 2.3208 -3.6739

JOB |

Energies

Energy Value Units
SCF Done: -1748.29179392 Eh
Zero-point correction 0.347722 Eh
Thermal correction to Energy 0.368261 Eh
Thermal correction to Enthalpy 0.369205 Eh
Thermal correction to Gibbs Free Energy 0.294717 Eh
Sum of electronic and zero-point Energies -1747.944072 Eh
Sum of electronic and thermal Energies -1747.923533 Eh
Sum of electronic and thermal Enthalpies -1747.922589 Eh
Sum of electronic and thermal Free Energies -1747.997076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4643 0.4358 0.7815 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1757 -151.7099 -144.1695 -1.4660 2.3208 -3.6739

JOB |

Energies

Energy Value Units
SCF Done: -1748.29179392 Eh

Energy Value Units
HF -1748.2917939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4643 0.4358 0.7815 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1757 -151.7099 -144.1695 -1.4660 2.3208 -3.6739

JOB |

Energies

Energy Value Units
SCF Done: -1748.29179392 Eh

Energy Value Units
HF -1748.2917939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4643 0.4358 0.7815 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1757 -151.7099 -144.1695 -1.4660 2.3208 -3.6739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35567202 Eh

Energy Value Units
HF -1748.355672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4551 0.3392 0.7122 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0851 -151.8108 -143.6374 -1.3833 2.2437 -3.6859

Report data Creative Commons License
This HTML file Creative Commons License