GENERAL INFO

Title: Flupyrimin_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353099
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.38115063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9919 -15.6701 4.0462 18.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5406 -113.9412 -126.9783 -15.2210 -2.3588 1.9493

JOB |

Energies

Energy Value Units
SCF Done: -1500.38115063 Eh
Zero-point correction 0.207075 Eh
Thermal correction to Energy 0.224804 Eh
Thermal correction to Enthalpy 0.225748 Eh
Thermal correction to Gibbs Free Energy 0.157607 Eh
Sum of electronic and zero-point Energies -1500.174075 Eh
Sum of electronic and thermal Energies -1500.156347 Eh
Sum of electronic and thermal Enthalpies -1500.155402 Eh
Sum of electronic and thermal Free Energies -1500.223543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9919 -15.6701 4.0462 18.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5406 -113.9412 -126.9783 -15.2210 -2.3588 1.9493

JOB |

Energies

Energy Value Units
SCF Done: -1500.38115063 Eh

Energy Value Units
HF -1500.3811506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9919 -15.6701 4.0462 18.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5406 -113.9412 -126.9783 -15.2210 -2.3588 1.9493

JOB |

Energies

Energy Value Units
SCF Done: -1500.38115063 Eh

Energy Value Units
HF -1500.3811506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9919 -15.6701 4.0462 18.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5406 -113.9412 -126.9783 -15.2210 -2.3588 1.9493

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1500.45596934 Eh

Energy Value Units
HF -1500.4559693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8648 -15.4643 4.0807 18.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8900 -113.6272 -126.3430 -15.1224 -2.3014 1.9052

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