GENERAL INFO

Title: benzovindiflupyr_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250255
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: -2054.90615221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5359 7.7050 0.0482 8.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1907 -154.3290 -161.4712 46.7283 -9.0256 -4.1582

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Energies

Energy Value Units
SCF Done: -2054.90615221 Eh
Zero-point correction 0.304632 Eh
Thermal correction to Energy 0.327624 Eh
Thermal correction to Enthalpy 0.328568 Eh
Thermal correction to Gibbs Free Energy 0.248950 Eh
Sum of electronic and zero-point Energies -2054.601520 Eh
Sum of electronic and thermal Energies -2054.578528 Eh
Sum of electronic and thermal Enthalpies -2054.577584 Eh
Sum of electronic and thermal Free Energies -2054.657203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5359 7.7050 0.0482 8.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1907 -154.3290 -161.4712 46.7283 -9.0256 -4.1582

JOB |

Energies

Energy Value Units
SCF Done: -2054.90615222 Eh

Energy Value Units
HF -2054.9061522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5359 7.7050 0.0482 8.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1907 -154.3290 -161.4712 46.7283 -9.0256 -4.1582

JOB |

Energies

Energy Value Units
SCF Done: -2054.90615221 Eh

Energy Value Units
HF -2054.9061522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5359 7.7050 0.0482 8.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1907 -154.3290 -161.4712 46.7283 -9.0256 -4.1582

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.99077044 Eh

Energy Value Units
HF -2054.9907704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5112 7.5901 0.0848 7.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6235 -154.0254 -160.8546 45.5600 -9.1154 -4.3375

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