GENERAL INFO

Title: fluoxastrobin_Z_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424152
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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: -1965.38005926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8781 -1.8245 2.0590 6.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4596 -174.3819 -178.5565 -10.1784 3.8675 4.1497

JOB |

Energies

Energy Value Units
SCF Done: -1965.38005926 Eh
Zero-point correction 0.347835 Eh
Thermal correction to Energy 0.375221 Eh
Thermal correction to Enthalpy 0.376165 Eh
Thermal correction to Gibbs Free Energy 0.286993 Eh
Sum of electronic and zero-point Energies -1965.032224 Eh
Sum of electronic and thermal Energies -1965.004838 Eh
Sum of electronic and thermal Enthalpies -1965.003894 Eh
Sum of electronic and thermal Free Energies -1965.093067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8781 -1.8245 2.0590 6.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4596 -174.3819 -178.5565 -10.1784 3.8675 4.1497

JOB |

Energies

Energy Value Units
SCF Done: -1965.38005926 Eh

Energy Value Units
HF -1965.3800593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8781 -1.8245 2.0590 6.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4596 -174.3819 -178.5565 -10.1784 3.8675 4.1497

JOB |

Energies

Energy Value Units
SCF Done: -1965.38005926 Eh

Energy Value Units
HF -1965.3800593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8781 -1.8245 2.0590 6.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4596 -174.3819 -178.5565 -10.1784 3.8675 4.1497

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.49186796 Eh

Energy Value Units
HF -1965.491868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7211 -1.6570 1.8416 6.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4529 -174.0476 -177.9254 -9.9941 3.8680 3.7189

Report data Creative Commons License
This HTML file Creative Commons License