GENERAL INFO

Title: cinidon-ethyl_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365436
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2NO4
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2010.74995636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0958 -3.6228 -0.4559 6.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0001 -151.1688 -181.7422 -6.1659 -9.6218 3.7316

JOB |

Energies

Energy Value Units
SCF Done: -2010.74995636 Eh
Zero-point correction 0.325858 Eh
Thermal correction to Energy 0.350158 Eh
Thermal correction to Enthalpy 0.351102 Eh
Thermal correction to Gibbs Free Energy 0.267753 Eh
Sum of electronic and zero-point Energies -2010.424098 Eh
Sum of electronic and thermal Energies -2010.399799 Eh
Sum of electronic and thermal Enthalpies -2010.398854 Eh
Sum of electronic and thermal Free Energies -2010.482203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0958 -3.6228 -0.4559 6.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0001 -151.1687 -181.7422 -6.1659 -9.6218 3.7316

JOB |

Energies

Energy Value Units
SCF Done: -2010.74995636 Eh

Energy Value Units
HF -2010.7499564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0958 -3.6228 -0.4559 6.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0001 -151.1688 -181.7422 -6.1659 -9.6218 3.7316

JOB |

Energies

Energy Value Units
SCF Done: -2010.74995636 Eh

Energy Value Units
HF -2010.7499564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0958 -3.6228 -0.4559 6.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0001 -151.1688 -181.7422 -6.1659 -9.6218 3.7316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.83388081 Eh

Energy Value Units
HF -2010.8338808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1263 -3.6696 -0.5198 6.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2973 -150.8530 -180.9779 -6.1879 -9.9667 3.9022

Report data Creative Commons License
This HTML file Creative Commons License