GENERAL INFO

Title: cinidon-ethyl_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365433
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: -2010.74105797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5772 1.9587 3.4020 6.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0537 -178.5642 -170.0331 -19.3148 -16.3450 -17.4878

JOB |

Energies

Energy Value Units
SCF Done: -2010.74105797 Eh
Zero-point correction 0.325634 Eh
Thermal correction to Energy 0.349929 Eh
Thermal correction to Enthalpy 0.350873 Eh
Thermal correction to Gibbs Free Energy 0.268171 Eh
Sum of electronic and zero-point Energies -2010.415424 Eh
Sum of electronic and thermal Energies -2010.391129 Eh
Sum of electronic and thermal Enthalpies -2010.390185 Eh
Sum of electronic and thermal Free Energies -2010.472887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5772 1.9587 3.4020 6.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0537 -178.5642 -170.0331 -19.3148 -16.3450 -17.4878

JOB |

Energies

Energy Value Units
SCF Done: -2010.74105797 Eh

Energy Value Units
HF -2010.741058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5772 1.9588 3.4020 6.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0537 -178.5642 -170.0331 -19.3148 -16.3450 -17.4878

JOB |

Energies

Energy Value Units
SCF Done: -2010.74105797 Eh

Energy Value Units
HF -2010.741058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5772 1.9587 3.4020 6.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0537 -178.5642 -170.0331 -19.3148 -16.3450 -17.4878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.82461978 Eh

Energy Value Units
HF -2010.8246198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6116 1.9741 3.4066 6.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2624 -178.2636 -169.2995 -19.5125 -16.2852 -17.3053

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