GENERAL INFO

Title: benzovindiflupyr_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424412
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15Cl2F2N3O
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2054.90867205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0508 -1.3147 0.2439 6.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1984 -153.9397 -163.0016 32.9985 -12.2619 1.4998

JOB |

Energies

Energy Value Units
SCF Done: -2054.90867205 Eh
Zero-point correction 0.304459 Eh
Thermal correction to Energy 0.327387 Eh
Thermal correction to Enthalpy 0.328331 Eh
Thermal correction to Gibbs Free Energy 0.249212 Eh
Sum of electronic and zero-point Energies -2054.604213 Eh
Sum of electronic and thermal Energies -2054.581285 Eh
Sum of electronic and thermal Enthalpies -2054.580341 Eh
Sum of electronic and thermal Free Energies -2054.659460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0508 -1.3147 0.2439 6.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1984 -153.9397 -163.0016 32.9985 -12.2619 1.4997

JOB |

Energies

Energy Value Units
SCF Done: -2054.90867205 Eh

Energy Value Units
HF -2054.908672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0508 -1.3147 0.2439 6.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1984 -153.9397 -163.0016 32.9985 -12.2619 1.4997

JOB |

Energies

Energy Value Units
SCF Done: -2054.90867205 Eh

Energy Value Units
HF -2054.908672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0508 -1.3147 0.2439 6.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1984 -153.9397 -163.0016 32.9985 -12.2619 1.4997

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.99289146 Eh

Energy Value Units
HF -2054.9928915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9694 -1.3361 0.2949 6.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5552 -153.5991 -162.3916 32.1763 -12.2354 1.3543

Report data Creative Commons License
This HTML file Creative Commons License