GENERAL INFO

Title: Acynonapyr_CONF498_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348719
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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: -1865.01794515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -6.2919 1.2632 6.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5866 -175.7586 -208.0111 23.6602 11.5447 5.5421

JOB |

Energies

Energy Value Units
SCF Done: -1865.01794515 Eh
Zero-point correction 0.477726 Eh
Thermal correction to Energy 0.509050 Eh
Thermal correction to Enthalpy 0.509994 Eh
Thermal correction to Gibbs Free Energy 0.409898 Eh
Sum of electronic and zero-point Energies -1864.540219 Eh
Sum of electronic and thermal Energies -1864.508895 Eh
Sum of electronic and thermal Enthalpies -1864.507951 Eh
Sum of electronic and thermal Free Energies -1864.608047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -6.2919 1.2632 6.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5866 -175.7586 -208.0111 23.6602 11.5447 5.5421

JOB |

Energies

Energy Value Units
SCF Done: -1865.01794515 Eh

Energy Value Units
HF -1865.0179452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -6.2919 1.2632 6.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5866 -175.7586 -208.0111 23.6602 11.5447 5.5421

JOB |

Energies

Energy Value Units
SCF Done: -1865.01794515 Eh

Energy Value Units
HF -1865.0179452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -6.2919 1.2632 6.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5866 -175.7586 -208.0111 23.6602 11.5447 5.5421

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.13831114 Eh

Energy Value Units
HF -1865.1383111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6036 -6.1001 1.3659 6.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0409 -175.5861 -206.8906 23.4180 11.6271 5.4072

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