GENERAL INFO

Title: piperalin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432018
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

JOB |

Energies

Energy Value Units
SCF Done: -1748.28727235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1213 0.4850 0.6330 2.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1267 -141.9431 -139.8862 1.6481 -8.4505 -4.9078

JOB |

Energies

Energy Value Units
SCF Done: -1748.28727235 Eh
Zero-point correction 0.348924 Eh
Thermal correction to Energy 0.369023 Eh
Thermal correction to Enthalpy 0.369967 Eh
Thermal correction to Gibbs Free Energy 0.299264 Eh
Sum of electronic and zero-point Energies -1747.938348 Eh
Sum of electronic and thermal Energies -1747.918250 Eh
Sum of electronic and thermal Enthalpies -1747.917305 Eh
Sum of electronic and thermal Free Energies -1747.988009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1213 0.4850 0.6330 2.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1267 -141.9431 -139.8862 1.6481 -8.4505 -4.9078

JOB |

Energies

Energy Value Units
SCF Done: -1748.28727235 Eh

Energy Value Units
HF -1748.2872723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1213 0.4850 0.6330 2.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1267 -141.9431 -139.8862 1.6481 -8.4505 -4.9078

JOB |

Energies

Energy Value Units
SCF Done: -1748.28727235 Eh

Energy Value Units
HF -1748.2872723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1213 0.4850 0.6330 2.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1267 -141.9431 -139.8862 1.6481 -8.4505 -4.9078

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35217072 Eh

Energy Value Units
HF -1748.3521707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9918 0.4487 0.6543 2.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8590 -141.5085 -139.7473 1.3510 -8.2104 -4.8630

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