GENERAL INFO

Title: flutolanil_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424134
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16F3NO2
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: -1162.57940810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1277 -8.4993 2.1845 8.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1323 -127.7353 -137.6551 16.0335 7.6787 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -1162.57940810 Eh
Zero-point correction 0.299930 Eh
Thermal correction to Energy 0.320834 Eh
Thermal correction to Enthalpy 0.321778 Eh
Thermal correction to Gibbs Free Energy 0.247363 Eh
Sum of electronic and zero-point Energies -1162.279478 Eh
Sum of electronic and thermal Energies -1162.258574 Eh
Sum of electronic and thermal Enthalpies -1162.257630 Eh
Sum of electronic and thermal Free Energies -1162.332045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1277 -8.4993 2.1845 8.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1323 -127.7353 -137.6550 16.0335 7.6787 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -1162.57940810 Eh

Energy Value Units
HF -1162.5794081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1277 -8.4993 2.1845 8.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1323 -127.7353 -137.6551 16.0335 7.6787 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -1162.57940810 Eh

Energy Value Units
HF -1162.5794081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1277 -8.4993 2.1845 8.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1323 -127.7353 -137.6551 16.0335 7.6787 -0.2534

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.65710519 Eh

Energy Value Units
HF -1162.6571052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0982 -8.2576 2.1234 8.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9029 -127.4391 -137.0801 15.7983 7.1574 -0.1816

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