GENERAL INFO

Title: piperalin_CONF170_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432009
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: -1748.29170583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0852 -1.9021 -0.1618 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6480 -144.7573 -144.0202 6.8286 6.6066 -2.2587

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Energies

Energy Value Units
SCF Done: -1748.29170583 Eh
Zero-point correction 0.347820 Eh
Thermal correction to Energy 0.368324 Eh
Thermal correction to Enthalpy 0.369268 Eh
Thermal correction to Gibbs Free Energy 0.295218 Eh
Sum of electronic and zero-point Energies -1747.943886 Eh
Sum of electronic and thermal Energies -1747.923382 Eh
Sum of electronic and thermal Enthalpies -1747.922438 Eh
Sum of electronic and thermal Free Energies -1747.996488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0852 -1.9021 -0.1618 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6480 -144.7573 -144.0202 6.8286 6.6066 -2.2587

JOB |

Energies

Energy Value Units
SCF Done: -1748.29170583 Eh

Energy Value Units
HF -1748.2917058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0852 -1.9021 -0.1618 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6480 -144.7573 -144.0202 6.8286 6.6066 -2.2587

JOB |

Energies

Energy Value Units
SCF Done: -1748.29170583 Eh

Energy Value Units
HF -1748.2917058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0852 -1.9021 -0.1618 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6480 -144.7573 -144.0202 6.8286 6.6066 -2.2587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35554890 Eh

Energy Value Units
HF -1748.3555489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0617 -1.9742 -0.2262 5.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3245 -144.8522 -143.4935 6.8340 6.4627 -2.2914

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