GENERAL INFO

Title: piperalin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466128
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C16H22Cl2NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1748.68338370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5229 3.6269 -0.0690 12.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0911 -124.9390 -125.8480 -1.6899 -1.4683 2.0967

JOB |

Energies

Energy Value Units
SCF Done: -1748.68338370 Eh
Zero-point correction 0.364027 Eh
Thermal correction to Energy 0.384374 Eh
Thermal correction to Enthalpy 0.385318 Eh
Thermal correction to Gibbs Free Energy 0.312742 Eh
Sum of electronic and zero-point Energies -1748.319356 Eh
Sum of electronic and thermal Energies -1748.299010 Eh
Sum of electronic and thermal Enthalpies -1748.298066 Eh
Sum of electronic and thermal Free Energies -1748.370642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5229 3.6269 -0.0690 12.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0911 -124.9390 -125.8480 -1.6899 -1.4683 2.0967

JOB |

Energies

Energy Value Units
SCF Done: -1748.68338370 Eh

Energy Value Units
HF -1748.6833837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5229 3.6269 -0.0690 12.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0911 -124.9390 -125.8480 -1.6899 -1.4683 2.0967

JOB |

Energies

Energy Value Units
SCF Done: -1748.68338370 Eh

Energy Value Units
HF -1748.6833837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5229 3.6269 -0.0690 12.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0911 -124.9390 -125.8480 -1.6899 -1.4683 2.0967

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.74857860 Eh

Energy Value Units
HF -1748.7485786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3071 3.6008 -0.1027 11.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1874 -124.4270 -125.3705 -1.8967 -1.4546 2.2598

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