GENERAL INFO

Title: cinidon-ethyl_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365439
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: -2010.74997565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2896 0.5500 -3.8601 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7449 -168.4286 -179.2175 12.9220 -11.2460 0.6262

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Energies

Energy Value Units
SCF Done: -2010.74997565 Eh
Zero-point correction 0.325919 Eh
Thermal correction to Energy 0.350206 Eh
Thermal correction to Enthalpy 0.351150 Eh
Thermal correction to Gibbs Free Energy 0.268223 Eh
Sum of electronic and zero-point Energies -2010.424056 Eh
Sum of electronic and thermal Energies -2010.399770 Eh
Sum of electronic and thermal Enthalpies -2010.398826 Eh
Sum of electronic and thermal Free Energies -2010.481752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2896 0.5500 -3.8601 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7449 -168.4286 -179.2175 12.9220 -11.2460 0.6262

JOB |

Energies

Energy Value Units
SCF Done: -2010.74997565 Eh

Energy Value Units
HF -2010.7499757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2896 0.5500 -3.8601 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7449 -168.4286 -179.2175 12.9220 -11.2460 0.6262

JOB |

Energies

Energy Value Units
SCF Done: -2010.74997565 Eh

Energy Value Units
HF -2010.7499757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2896 0.5500 -3.8601 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7449 -168.4286 -179.2175 12.9220 -11.2460 0.6262

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.83382302 Eh

Energy Value Units
HF -2010.833823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3125 0.5560 -3.8486 5.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9633 -168.1914 -178.3766 13.0984 -11.2065 0.5684

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