GENERAL INFO

Title: benzovindiflupyr_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424409
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: -2054.90937174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3255 2.4834 1.8739 7.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3099 -166.1188 -161.0553 13.8334 -11.2963 -8.3306

JOB |

Energies

Energy Value Units
SCF Done: -2054.90937174 Eh
Zero-point correction 0.304436 Eh
Thermal correction to Energy 0.327439 Eh
Thermal correction to Enthalpy 0.328383 Eh
Thermal correction to Gibbs Free Energy 0.248898 Eh
Sum of electronic and zero-point Energies -2054.604936 Eh
Sum of electronic and thermal Energies -2054.581933 Eh
Sum of electronic and thermal Enthalpies -2054.580989 Eh
Sum of electronic and thermal Free Energies -2054.660473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3255 2.4834 1.8739 7.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3099 -166.1188 -161.0553 13.8334 -11.2963 -8.3306

JOB |

Energies

Energy Value Units
SCF Done: -2054.90937174 Eh

Energy Value Units
HF -2054.9093717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3255 2.4834 1.8739 7.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3099 -166.1188 -161.0553 13.8334 -11.2963 -8.3306

JOB |

Energies

Energy Value Units
SCF Done: -2054.90937174 Eh

Energy Value Units
HF -2054.9093717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3255 2.4834 1.8739 7.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3099 -166.1188 -161.0553 13.8334 -11.2963 -8.3306

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.99358632 Eh

Energy Value Units
HF -2054.9935863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2141 2.4079 1.8067 6.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8388 -165.6955 -160.4562 13.2991 -10.9716 -8.2010

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