GENERAL INFO

Title: cinidon-ethyl_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365431
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2010.74042301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3810 -3.7047 -0.5191 6.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1322 -150.2608 -182.9058 -6.4576 -10.3227 3.9397

JOB |

Energies

Energy Value Units
SCF Done: -2010.74042301 Eh
Zero-point correction 0.325521 Eh
Thermal correction to Energy 0.349844 Eh
Thermal correction to Enthalpy 0.350788 Eh
Thermal correction to Gibbs Free Energy 0.267396 Eh
Sum of electronic and zero-point Energies -2010.414902 Eh
Sum of electronic and thermal Energies -2010.390579 Eh
Sum of electronic and thermal Enthalpies -2010.389635 Eh
Sum of electronic and thermal Free Energies -2010.473027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3810 -3.7047 -0.5191 6.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1322 -150.2608 -182.9058 -6.4576 -10.3227 3.9397

JOB |

Energies

Energy Value Units
SCF Done: -2010.74042301 Eh

Energy Value Units
HF -2010.740423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3810 -3.7047 -0.5191 6.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1322 -150.2608 -182.9058 -6.4576 -10.3227 3.9397

JOB |

Energies

Energy Value Units
SCF Done: -2010.74042301 Eh

Energy Value Units
HF -2010.740423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3810 -3.7047 -0.5191 6.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1322 -150.2608 -182.9058 -6.4576 -10.3227 3.9397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.82406217 Eh

Energy Value Units
HF -2010.8240622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4198 -3.7593 -0.5869 6.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4217 -149.9041 -182.1632 -6.5195 -10.7015 4.1238

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