GENERAL INFO

Title: benzovindiflupyr_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424410
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: -2054.90734002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 -0.1390 -8.4787 8.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9555 -163.8335 -147.8534 26.1085 39.8630 -1.2201

JOB |

Energies

Energy Value Units
SCF Done: -2054.90734002 Eh
Zero-point correction 0.304601 Eh
Thermal correction to Energy 0.327588 Eh
Thermal correction to Enthalpy 0.328532 Eh
Thermal correction to Gibbs Free Energy 0.249008 Eh
Sum of electronic and zero-point Energies -2054.602739 Eh
Sum of electronic and thermal Energies -2054.579752 Eh
Sum of electronic and thermal Enthalpies -2054.578808 Eh
Sum of electronic and thermal Free Energies -2054.658332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 -0.1390 -8.4787 8.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9555 -163.8335 -147.8534 26.1085 39.8630 -1.2201

JOB |

Energies

Energy Value Units
SCF Done: -2054.90734002 Eh

Energy Value Units
HF -2054.90734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 -0.1390 -8.4787 8.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9555 -163.8335 -147.8534 26.1085 39.8630 -1.2201

JOB |

Energies

Energy Value Units
SCF Done: -2054.90734002 Eh

Energy Value Units
HF -2054.90734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 -0.1390 -8.4787 8.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9555 -163.8335 -147.8534 26.1085 39.8630 -1.2201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.99166641 Eh

Energy Value Units
HF -2054.9916664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6367 -0.1558 -8.3162 8.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7830 -163.3053 -147.5689 25.3832 39.1723 -1.0456

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