GENERAL INFO

Title: cinidon-ethyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365437
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: -2010.74995634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0963 -3.6298 -0.4517 6.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0322 -151.1666 -181.7153 6.1901 9.6054 3.7378

JOB |

Energies

Energy Value Units
SCF Done: -2010.74995634 Eh
Zero-point correction 0.325858 Eh
Thermal correction to Energy 0.350155 Eh
Thermal correction to Enthalpy 0.351099 Eh
Thermal correction to Gibbs Free Energy 0.267777 Eh
Sum of electronic and zero-point Energies -2010.424099 Eh
Sum of electronic and thermal Energies -2010.399801 Eh
Sum of electronic and thermal Enthalpies -2010.398857 Eh
Sum of electronic and thermal Free Energies -2010.482179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0963 -3.6298 -0.4517 6.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0322 -151.1666 -181.7153 6.1901 9.6054 3.7378

JOB |

Energies

Energy Value Units
SCF Done: -2010.74995634 Eh

Energy Value Units
HF -2010.7499563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0963 -3.6298 -0.4517 6.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0322 -151.1666 -181.7153 6.1901 9.6054 3.7378

JOB |

Energies

Energy Value Units
SCF Done: -2010.74995634 Eh

Energy Value Units
HF -2010.7499563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0963 -3.6298 -0.4517 6.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0322 -151.1666 -181.7153 6.1901 9.6054 3.7378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.83387804 Eh

Energy Value Units
HF -2010.833878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1268 -3.6765 -0.5156 6.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3294 -150.8508 -180.9513 6.2117 9.9503 3.9082

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