GENERAL INFO

Title: pydiflumetofen_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423866
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16Cl3F2N3O2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2514.73160361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3189 -9.1615 5.7346 11.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2874 -145.1157 -185.8485 -12.1084 17.0732 -2.0473

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Energies

Energy Value Units
SCF Done: -2514.73160361 Eh
Zero-point correction 0.307483 Eh
Thermal correction to Energy 0.333181 Eh
Thermal correction to Enthalpy 0.334125 Eh
Thermal correction to Gibbs Free Energy 0.249968 Eh
Sum of electronic and zero-point Energies -2514.424120 Eh
Sum of electronic and thermal Energies -2514.398423 Eh
Sum of electronic and thermal Enthalpies -2514.397478 Eh
Sum of electronic and thermal Free Energies -2514.481635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3189 -9.1615 5.7346 11.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2874 -145.1157 -185.8485 -12.1084 17.0732 -2.0473

JOB |

Energies

Energy Value Units
SCF Done: -2514.73160361 Eh

Energy Value Units
HF -2514.7316036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3189 -9.1615 5.7346 11.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2874 -145.1157 -185.8485 -12.1084 17.0732 -2.0473

JOB |

Energies

Energy Value Units
SCF Done: -2514.73160361 Eh

Energy Value Units
HF -2514.7316036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3189 -9.1615 5.7346 11.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2874 -145.1157 -185.8485 -12.1084 17.0732 -2.0473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.82110673 Eh

Energy Value Units
HF -2514.8211067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2294 -8.9946 5.7018 11.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7088 -145.0877 -184.7645 -11.9639 16.4243 -2.0107

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