GENERAL INFO

Title: cinidon-ethyl_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365440
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: -2010.75012896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0601 -3.7462 -0.2281 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2116 -159.3140 -172.3127 2.2791 -0.8873 -12.8130

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Energies

Energy Value Units
SCF Done: -2010.75012896 Eh
Zero-point correction 0.325956 Eh
Thermal correction to Energy 0.350187 Eh
Thermal correction to Enthalpy 0.351131 Eh
Thermal correction to Gibbs Free Energy 0.268280 Eh
Sum of electronic and zero-point Energies -2010.424173 Eh
Sum of electronic and thermal Energies -2010.399942 Eh
Sum of electronic and thermal Enthalpies -2010.398997 Eh
Sum of electronic and thermal Free Energies -2010.481849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0601 -3.7462 -0.2281 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2116 -159.3140 -172.3127 2.2791 -0.8873 -12.8130

JOB |

Energies

Energy Value Units
SCF Done: -2010.75012896 Eh

Energy Value Units
HF -2010.750129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0601 -3.7462 -0.2281 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2116 -159.3140 -172.3127 2.2791 -0.8873 -12.8130

JOB |

Energies

Energy Value Units
SCF Done: -2010.75012896 Eh

Energy Value Units
HF -2010.750129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0601 -3.7462 -0.2281 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2116 -159.3140 -172.3127 2.2791 -0.8873 -12.8130

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.83404453 Eh

Energy Value Units
HF -2010.8340445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1001 -3.7958 -0.2793 6.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5265 -158.9377 -171.6396 2.3599 -0.5172 -12.5828

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