GENERAL INFO

Title: Benzpyrimoxan_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352370
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F3N2O3
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: -1253.84000898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 1.8264 -1.3242 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3347 -121.7505 -131.1211 -18.7772 3.5764 -1.0505

JOB |

Energies

Energy Value Units
SCF Done: -1253.84000898 Eh
Zero-point correction 0.297020 Eh
Thermal correction to Energy 0.317293 Eh
Thermal correction to Enthalpy 0.318237 Eh
Thermal correction to Gibbs Free Energy 0.243219 Eh
Sum of electronic and zero-point Energies -1253.542989 Eh
Sum of electronic and thermal Energies -1253.522716 Eh
Sum of electronic and thermal Enthalpies -1253.521772 Eh
Sum of electronic and thermal Free Energies -1253.596790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 1.8264 -1.3242 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3346 -121.7505 -131.1211 -18.7771 3.5764 -1.0505

JOB |

Energies

Energy Value Units
SCF Done: -1253.84000898 Eh

Energy Value Units
HF -1253.840009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 1.8264 -1.3242 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3347 -121.7505 -131.1211 -18.7772 3.5764 -1.0505

JOB |

Energies

Energy Value Units
SCF Done: -1253.84000898 Eh

Energy Value Units
HF -1253.840009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 1.8264 -1.3242 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3347 -121.7505 -131.1211 -18.7772 3.5764 -1.0505

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92381822 Eh

Energy Value Units
HF -1253.9238182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5734 1.8197 -1.2771 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4065 -121.9010 -130.7768 -18.5804 3.4741 -0.9931

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