GENERAL INFO

Title: cinidon-ethyl_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365432
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: -2010.74107244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5790 1.9558 3.3887 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0272 -178.4504 -170.1303 19.3980 16.4260 -17.4435

JOB |

Energies

Energy Value Units
SCF Done: -2010.74107244 Eh
Zero-point correction 0.325669 Eh
Thermal correction to Energy 0.349951 Eh
Thermal correction to Enthalpy 0.350895 Eh
Thermal correction to Gibbs Free Energy 0.268287 Eh
Sum of electronic and zero-point Energies -2010.415403 Eh
Sum of electronic and thermal Energies -2010.391121 Eh
Sum of electronic and thermal Enthalpies -2010.390177 Eh
Sum of electronic and thermal Free Energies -2010.472786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5790 1.9558 3.3887 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0272 -178.4504 -170.1303 19.3980 16.4260 -17.4435

JOB |

Energies

Energy Value Units
SCF Done: -2010.74107244 Eh

Energy Value Units
HF -2010.7410724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5790 1.9558 3.3887 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0272 -178.4504 -170.1303 19.3980 16.4260 -17.4435

JOB |

Energies

Energy Value Units
SCF Done: -2010.74107244 Eh

Energy Value Units
HF -2010.7410724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5790 1.9558 3.3887 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0272 -178.4504 -170.1303 19.3980 16.4260 -17.4435

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.82462850 Eh

Energy Value Units
HF -2010.8246285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6131 1.9710 3.3930 6.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2365 -178.1340 -169.4154 19.5857 16.3663 -17.2707

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