GENERAL INFO

Title: pydiflumetofen_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423864
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2514.71980802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2663 4.4157 6.7336 10.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5485 -153.7860 -168.7140 -17.4680 -10.9880 -1.4049

JOB |

Energies

Energy Value Units
SCF Done: -2514.71980802 Eh
Zero-point correction 0.306747 Eh
Thermal correction to Energy 0.332879 Eh
Thermal correction to Enthalpy 0.333823 Eh
Thermal correction to Gibbs Free Energy 0.247377 Eh
Sum of electronic and zero-point Energies -2514.413061 Eh
Sum of electronic and thermal Energies -2514.386929 Eh
Sum of electronic and thermal Enthalpies -2514.385985 Eh
Sum of electronic and thermal Free Energies -2514.472431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2663 4.4157 6.7336 10.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5486 -153.7860 -168.7140 -17.4680 -10.9880 -1.4049

JOB |

Energies

Energy Value Units
SCF Done: -2514.71980802 Eh

Energy Value Units
HF -2514.719808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2663 4.4157 6.7336 10.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5486 -153.7860 -168.7140 -17.4680 -10.9880 -1.4049

JOB |

Energies

Energy Value Units
SCF Done: -2514.71980802 Eh

Energy Value Units
HF -2514.719808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2663 4.4157 6.7336 10.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5486 -153.7860 -168.7140 -17.4680 -10.9880 -1.4049

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.80897008 Eh

Energy Value Units
HF -2514.8089701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2816 4.3465 6.5881 10.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7385 -153.8930 -168.0377 -17.0701 -10.9379 -1.3978

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