GENERAL INFO

Title: benzovindiflupyr_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424405
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2054.90140946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 0.4214 4.9090 7.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9147 -168.4453 -171.0798 13.9152 9.6090 1.9680

JOB |

Energies

Energy Value Units
SCF Done: -2054.90140946 Eh
Zero-point correction 0.304602 Eh
Thermal correction to Energy 0.327610 Eh
Thermal correction to Enthalpy 0.328555 Eh
Thermal correction to Gibbs Free Energy 0.249157 Eh
Sum of electronic and zero-point Energies -2054.596808 Eh
Sum of electronic and thermal Energies -2054.573799 Eh
Sum of electronic and thermal Enthalpies -2054.572855 Eh
Sum of electronic and thermal Free Energies -2054.652253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 0.4214 4.9090 7.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9147 -168.4453 -171.0798 13.9152 9.6090 1.9680

JOB |

Energies

Energy Value Units
SCF Done: -2054.90140946 Eh

Energy Value Units
HF -2054.9014095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 0.4214 4.9090 7.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9147 -168.4453 -171.0798 13.9152 9.6090 1.9680

JOB |

Energies

Energy Value Units
SCF Done: -2054.90140946 Eh

Energy Value Units
HF -2054.9014095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 0.4214 4.9090 7.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9147 -168.4453 -171.0798 13.9152 9.6090 1.9680

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.98551199 Eh

Energy Value Units
HF -2054.985512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5931 0.3324 4.9154 7.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5548 -168.2678 -170.1902 13.5015 9.4496 2.1612

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