GENERAL INFO

Title: piperalin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432021
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: -1748.28783300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1214 -0.0257 0.4982 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6851 -139.9610 -140.1275 -2.9629 8.2896 -4.0526

JOB |

Energies

Energy Value Units
SCF Done: -1748.28783300 Eh
Zero-point correction 0.348926 Eh
Thermal correction to Energy 0.369035 Eh
Thermal correction to Enthalpy 0.369980 Eh
Thermal correction to Gibbs Free Energy 0.298801 Eh
Sum of electronic and zero-point Energies -1747.938907 Eh
Sum of electronic and thermal Energies -1747.918798 Eh
Sum of electronic and thermal Enthalpies -1747.917853 Eh
Sum of electronic and thermal Free Energies -1747.989032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1214 -0.0257 0.4982 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6851 -139.9610 -140.1275 -2.9629 8.2896 -4.0526

JOB |

Energies

Energy Value Units
SCF Done: -1748.28783300 Eh

Energy Value Units
HF -1748.287833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1214 -0.0257 0.4982 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6851 -139.9610 -140.1275 -2.9629 8.2896 -4.0526

JOB |

Energies

Energy Value Units
SCF Done: -1748.28783300 Eh

Energy Value Units
HF -1748.287833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1214 -0.0257 0.4982 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6851 -139.9610 -140.1275 -2.9629 8.2896 -4.0526

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35255610 Eh

Energy Value Units
HF -1748.3525561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9944 -0.0554 0.5210 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4101 -139.5528 -139.9691 -2.6755 8.0713 -4.0008

Report data Creative Commons License
This HTML file Creative Commons License