GENERAL INFO

Title: pydiflumetofen_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423863
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: -2514.72530050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3590 -9.9334 5.9556 12.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5664 -167.0526 -187.6324 -15.2793 12.0066 8.4359

JOB |

Energies

Energy Value Units
SCF Done: -2514.72530050 Eh
Zero-point correction 0.307647 Eh
Thermal correction to Energy 0.333297 Eh
Thermal correction to Enthalpy 0.334241 Eh
Thermal correction to Gibbs Free Energy 0.250361 Eh
Sum of electronic and zero-point Energies -2514.417654 Eh
Sum of electronic and thermal Energies -2514.392004 Eh
Sum of electronic and thermal Enthalpies -2514.391060 Eh
Sum of electronic and thermal Free Energies -2514.474939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3590 -9.9334 5.9556 12.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5664 -167.0526 -187.6324 -15.2793 12.0066 8.4359

JOB |

Energies

Energy Value Units
SCF Done: -2514.72530050 Eh

Energy Value Units
HF -2514.7253005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3590 -9.9334 5.9556 12.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5664 -167.0526 -187.6324 -15.2793 12.0066 8.4359

JOB |

Energies

Energy Value Units
SCF Done: -2514.72530050 Eh

Energy Value Units
HF -2514.7253005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3590 -9.9334 5.9556 12.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5664 -167.0526 -187.6324 -15.2793 12.0066 8.4359

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.81443013 Eh

Energy Value Units
HF -2514.8144301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3189 -9.7474 5.9539 12.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4317 -166.6727 -186.5233 -14.9921 11.5742 8.0356

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