GENERAL INFO

Title: fenbuconazole_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466086
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H18ClN4
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1414.21441056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6953 1.8853 5.5579 19.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804

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Energies

Energy Value Units
SCF Done: -1414.21441056 Eh
Zero-point correction 0.338120 Eh
Thermal correction to Energy 0.358368 Eh
Thermal correction to Enthalpy 0.359312 Eh
Thermal correction to Gibbs Free Energy 0.287857 Eh
Sum of electronic and zero-point Energies -1413.876290 Eh
Sum of electronic and thermal Energies -1413.856042 Eh
Sum of electronic and thermal Enthalpies -1413.855098 Eh
Sum of electronic and thermal Free Energies -1413.926554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6953 1.8853 5.5579 19.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804

JOB |

Energies

Energy Value Units
SCF Done: -1414.21441056 Eh

Energy Value Units
HF -1414.2144106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6953 1.8853 5.5579 19.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804

JOB |

Energies

Energy Value Units
SCF Done: -1414.21441056 Eh

Energy Value Units
HF -1414.2144106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6953 1.8853 5.5579 19.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1414.28522942 Eh

Energy Value Units
HF -1414.2852294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6753 1.8406 5.5132 19.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9346 -136.8607 -121.6581 5.1147 6.0346 -12.5200

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