GENERAL INFO

Title: fluroxypyr_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378109
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2FN2O3
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: -1625.48341988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 1.9546 -0.5359 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6354 -101.8434 -101.1014 -14.0455 -7.0446 -1.4698

JOB |

Energies

Energy Value Units
SCF Done: -1625.48341988 Eh
Zero-point correction 0.124859 Eh
Thermal correction to Energy 0.139025 Eh
Thermal correction to Enthalpy 0.139969 Eh
Thermal correction to Gibbs Free Energy 0.082264 Eh
Sum of electronic and zero-point Energies -1625.358561 Eh
Sum of electronic and thermal Energies -1625.344395 Eh
Sum of electronic and thermal Enthalpies -1625.343451 Eh
Sum of electronic and thermal Free Energies -1625.401156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 1.9546 -0.5359 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6354 -101.8434 -101.1014 -14.0455 -7.0446 -1.4698

JOB |

Energies

Energy Value Units
SCF Done: -1625.48341988 Eh

Energy Value Units
HF -1625.4834199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 1.9546 -0.5359 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6354 -101.8434 -101.1014 -14.0455 -7.0446 -1.4698

JOB |

Energies

Energy Value Units
SCF Done: -1625.48341988 Eh

Energy Value Units
HF -1625.4834199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 1.9546 -0.5359 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6354 -101.8434 -101.1014 -14.0455 -7.0446 -1.4698

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.54350824 Eh

Energy Value Units
HF -1625.5435082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3669 1.8898 -0.6606 2.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6690 -101.1193 -100.6026 -13.8170 -7.1683 -1.4141

Report data Creative Commons License
This HTML file Creative Commons License