GENERAL INFO

Title: pydiflumetofen_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423861
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: -2514.72457285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 10.9677 4.9255 12.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0987 -152.3201 -174.7836 -13.5167 -16.3518 -0.3960

JOB |

Energies

Energy Value Units
SCF Done: -2514.72457285 Eh
Zero-point correction 0.307372 Eh
Thermal correction to Energy 0.333094 Eh
Thermal correction to Enthalpy 0.334038 Eh
Thermal correction to Gibbs Free Energy 0.249845 Eh
Sum of electronic and zero-point Energies -2514.417201 Eh
Sum of electronic and thermal Energies -2514.391479 Eh
Sum of electronic and thermal Enthalpies -2514.390535 Eh
Sum of electronic and thermal Free Energies -2514.474727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 10.9677 4.9255 12.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0987 -152.3201 -174.7836 -13.5167 -16.3518 -0.3960

JOB |

Energies

Energy Value Units
SCF Done: -2514.72457285 Eh

Energy Value Units
HF -2514.7245728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 10.9677 4.9255 12.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0987 -152.3201 -174.7836 -13.5167 -16.3518 -0.3960

JOB |

Energies

Energy Value Units
SCF Done: -2514.72457285 Eh

Energy Value Units
HF -2514.7245728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 10.9677 4.9255 12.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0987 -152.3201 -174.7836 -13.5167 -16.3518 -0.3960

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.81366651 Eh

Energy Value Units
HF -2514.8136665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6700 10.7628 4.9831 11.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4675 -152.0804 -174.2320 -13.3946 -15.7806 -0.2871

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