GENERAL INFO

Title: benzovindiflupyr_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424403
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: -2054.89969099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4332 -2.1291 0.7441 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5494 -146.6930 -171.5295 32.7138 6.5857 -10.5266

JOB |

Energies

Energy Value Units
SCF Done: -2054.89969099 Eh
Zero-point correction 0.304276 Eh
Thermal correction to Energy 0.327339 Eh
Thermal correction to Enthalpy 0.328283 Eh
Thermal correction to Gibbs Free Energy 0.248347 Eh
Sum of electronic and zero-point Energies -2054.595415 Eh
Sum of electronic and thermal Energies -2054.572352 Eh
Sum of electronic and thermal Enthalpies -2054.571408 Eh
Sum of electronic and thermal Free Energies -2054.651344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4332 -2.1291 0.7441 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5494 -146.6930 -171.5295 32.7138 6.5857 -10.5266

JOB |

Energies

Energy Value Units
SCF Done: -2054.89969099 Eh

Energy Value Units
HF -2054.899691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4332 -2.1291 0.7441 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5494 -146.6930 -171.5295 32.7138 6.5857 -10.5266

JOB |

Energies

Energy Value Units
SCF Done: -2054.89969099 Eh

Energy Value Units
HF -2054.899691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4332 -2.1291 0.7441 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5494 -146.6930 -171.5295 32.7138 6.5857 -10.5266

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2054.98372624 Eh

Energy Value Units
HF -2054.9837262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3750 -2.0902 0.6901 4.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7328 -146.5088 -170.6859 31.9131 6.5019 -10.3341

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