GENERAL INFO

Title: piperalin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432020
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: -1748.28783302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1216 -0.0263 0.4980 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6871 -139.9573 -140.1296 -2.9657 8.2877 -4.0531

JOB |

Energies

Energy Value Units
SCF Done: -1748.28783302 Eh
Zero-point correction 0.348925 Eh
Thermal correction to Energy 0.369035 Eh
Thermal correction to Enthalpy 0.369979 Eh
Thermal correction to Gibbs Free Energy 0.298800 Eh
Sum of electronic and zero-point Energies -1747.938908 Eh
Sum of electronic and thermal Energies -1747.918798 Eh
Sum of electronic and thermal Enthalpies -1747.917854 Eh
Sum of electronic and thermal Free Energies -1747.989033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1216 -0.0263 0.4980 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6871 -139.9573 -140.1296 -2.9657 8.2877 -4.0531

JOB |

Energies

Energy Value Units
SCF Done: -1748.28783302 Eh

Energy Value Units
HF -1748.287833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1216 -0.0263 0.4980 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6871 -139.9573 -140.1296 -2.9657 8.2877 -4.0531

JOB |

Energies

Energy Value Units
SCF Done: -1748.28783302 Eh

Energy Value Units
HF -1748.287833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1216 -0.0263 0.4980 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6871 -139.9573 -140.1296 -2.9657 8.2877 -4.0531

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35255561 Eh

Energy Value Units
HF -1748.3525556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9946 -0.0559 0.5208 2.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4120 -139.5493 -139.9712 -2.6782 8.0695 -4.0013

Report data Creative Commons License
This HTML file Creative Commons License