GENERAL INFO

Title: cinidon-ethyl_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365434
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: -2010.74058257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 0.7988 -4.0895 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1237 -168.8474 -179.9550 14.0273 -11.5083 0.5372

JOB |

Energies

Energy Value Units
SCF Done: -2010.74058257 Eh
Zero-point correction 0.325535 Eh
Thermal correction to Energy 0.349882 Eh
Thermal correction to Enthalpy 0.350826 Eh
Thermal correction to Gibbs Free Energy 0.267529 Eh
Sum of electronic and zero-point Energies -2010.415048 Eh
Sum of electronic and thermal Energies -2010.390701 Eh
Sum of electronic and thermal Enthalpies -2010.389757 Eh
Sum of electronic and thermal Free Energies -2010.473054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 0.7988 -4.0895 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1237 -168.8474 -179.9550 14.0273 -11.5083 0.5372

JOB |

Energies

Energy Value Units
SCF Done: -2010.74058257 Eh

Energy Value Units
HF -2010.7405826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 0.7988 -4.0895 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1237 -168.8474 -179.9550 14.0273 -11.5083 0.5372

JOB |

Energies

Energy Value Units
SCF Done: -2010.74058257 Eh

Energy Value Units
HF -2010.7405826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 0.7988 -4.0895 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1237 -168.8474 -179.9550 14.0273 -11.5083 0.5372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.82416402 Eh

Energy Value Units
HF -2010.824164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4977 0.8105 -4.0908 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3062 -168.6131 -179.1394 14.2302 -11.5011 0.4733

Report data Creative Commons License
This HTML file Creative Commons License