GENERAL INFO

Title: benzovindiflupyr_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424407
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: -2054.90078759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1654 -1.9308 0.3361 6.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2744 -153.7437 -162.7052 32.9781 -13.6706 1.6486

JOB |

Energies

Energy Value Units
SCF Done: -2054.90078759 Eh
Zero-point correction 0.304424 Eh
Thermal correction to Energy 0.327413 Eh
Thermal correction to Enthalpy 0.328358 Eh
Thermal correction to Gibbs Free Energy 0.248789 Eh
Sum of electronic and zero-point Energies -2054.596364 Eh
Sum of electronic and thermal Energies -2054.573374 Eh
Sum of electronic and thermal Enthalpies -2054.572430 Eh
Sum of electronic and thermal Free Energies -2054.651998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1654 -1.9308 0.3361 6.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2744 -153.7437 -162.7052 32.9781 -13.6706 1.6486

JOB |

Energies

Energy Value Units
SCF Done: -2054.90078759 Eh

Energy Value Units
HF -2054.9007876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1654 -1.9308 0.3361 6.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2744 -153.7437 -162.7052 32.9781 -13.6706 1.6486

JOB |

Energies

Energy Value Units
SCF Done: -2054.90078759 Eh

Energy Value Units
HF -2054.9007876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1654 -1.9308 0.3361 6.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2744 -153.7437 -162.7052 32.9781 -13.6706 1.6486

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.98471411 Eh

Energy Value Units
HF -2054.9847141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0850 -1.9531 0.4015 6.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6021 -153.3445 -162.1223 32.1995 -13.6916 1.5192

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