GENERAL INFO

Title: piperalin_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432017
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: -1748.28697498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7879 0.3610 -2.4135 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9123 -142.2510 -139.7502 -2.1910 -1.0889 4.9596

JOB |

Energies

Energy Value Units
SCF Done: -1748.28697498 Eh
Zero-point correction 0.348967 Eh
Thermal correction to Energy 0.369034 Eh
Thermal correction to Enthalpy 0.369978 Eh
Thermal correction to Gibbs Free Energy 0.299532 Eh
Sum of electronic and zero-point Energies -1747.938008 Eh
Sum of electronic and thermal Energies -1747.917941 Eh
Sum of electronic and thermal Enthalpies -1747.916997 Eh
Sum of electronic and thermal Free Energies -1747.987443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7879 0.3610 -2.4135 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9123 -142.2510 -139.7503 -2.1910 -1.0889 4.9596

JOB |

Energies

Energy Value Units
SCF Done: -1748.28697498 Eh

Energy Value Units
HF -1748.286975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7879 0.3610 -2.4135 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9123 -142.2510 -139.7502 -2.1910 -1.0889 4.9596

JOB |

Energies

Energy Value Units
SCF Done: -1748.28697498 Eh

Energy Value Units
HF -1748.286975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7879 0.3610 -2.4135 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9123 -142.2510 -139.7502 -2.1910 -1.0889 4.9596

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35190279 Eh

Energy Value Units
HF -1748.3519028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6532 0.3289 -2.3896 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6704 -141.8103 -139.5872 -1.9269 -1.1426 4.9635

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