GENERAL INFO

Title: benzovindiflupyr_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424404
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: -2054.90159353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5109 -2.7197 5.3213 12.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5850 -166.6192 -152.7068 -4.9974 -8.3184 -2.0284

JOB |

Energies

Energy Value Units
SCF Done: -2054.90159353 Eh
Zero-point correction 0.304341 Eh
Thermal correction to Energy 0.327126 Eh
Thermal correction to Enthalpy 0.328070 Eh
Thermal correction to Gibbs Free Energy 0.250562 Eh
Sum of electronic and zero-point Energies -2054.597253 Eh
Sum of electronic and thermal Energies -2054.574468 Eh
Sum of electronic and thermal Enthalpies -2054.573523 Eh
Sum of electronic and thermal Free Energies -2054.651032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5109 -2.7197 5.3213 12.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5850 -166.6192 -152.7068 -4.9974 -8.3184 -2.0284

JOB |

Energies

Energy Value Units
SCF Done: -2054.90159353 Eh

Energy Value Units
HF -2054.9015935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5109 -2.7197 5.3213 12.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5850 -166.6192 -152.7068 -4.9974 -8.3184 -2.0284

JOB |

Energies

Energy Value Units
SCF Done: -2054.90159353 Eh

Energy Value Units
HF -2054.9015935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5109 -2.7197 5.3213 12.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5850 -166.6192 -152.7068 -4.9974 -8.3184 -2.0284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.98563149 Eh

Energy Value Units
HF -2054.9856315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3432 -2.6042 5.1681 12.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8923 -166.1976 -152.1942 -5.2267 -8.4055 -2.0524

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