GENERAL INFO

Title: pydiflumetofen_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423869
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

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Energies

Energy Value Units
SCF Done: -2514.73160446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3282 -9.1571 5.7337 11.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3070 -145.0973 -185.8519 -12.0835 17.0713 -2.0622

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Energies

Energy Value Units
SCF Done: -2514.73160446 Eh
Zero-point correction 0.307475 Eh
Thermal correction to Energy 0.333185 Eh
Thermal correction to Enthalpy 0.334129 Eh
Thermal correction to Gibbs Free Energy 0.249836 Eh
Sum of electronic and zero-point Energies -2514.424130 Eh
Sum of electronic and thermal Energies -2514.398420 Eh
Sum of electronic and thermal Enthalpies -2514.397475 Eh
Sum of electronic and thermal Free Energies -2514.481769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3282 -9.1571 5.7337 11.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3070 -145.0973 -185.8519 -12.0835 17.0713 -2.0622

JOB |

Energies

Energy Value Units
SCF Done: -2514.73160446 Eh

Energy Value Units
HF -2514.7316045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3282 -9.1571 5.7337 11.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3070 -145.0973 -185.8519 -12.0835 17.0713 -2.0622

JOB |

Energies

Energy Value Units
SCF Done: -2514.73160446 Eh

Energy Value Units
HF -2514.7316045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3282 -9.1571 5.7337 11.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3070 -145.0973 -185.8519 -12.0835 17.0713 -2.0622

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2514.82110802 Eh

Energy Value Units
HF -2514.821108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2387 -8.9901 5.7011 11.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7294 -145.0704 -184.7667 -11.9383 16.4235 -2.0255

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