GENERAL INFO

Title: Benzpyrimoxan_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352373
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: -1253.84043930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6350 3.0040 0.1153 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5566 -110.9064 -142.6496 -20.8965 1.8286 -2.8378

JOB |

Energies

Energy Value Units
SCF Done: -1253.84043930 Eh
Zero-point correction 0.296762 Eh
Thermal correction to Energy 0.316997 Eh
Thermal correction to Enthalpy 0.317941 Eh
Thermal correction to Gibbs Free Energy 0.243962 Eh
Sum of electronic and zero-point Energies -1253.543678 Eh
Sum of electronic and thermal Energies -1253.523442 Eh
Sum of electronic and thermal Enthalpies -1253.522498 Eh
Sum of electronic and thermal Free Energies -1253.596478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6350 3.0040 0.1153 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5566 -110.9064 -142.6496 -20.8965 1.8286 -2.8378

JOB |

Energies

Energy Value Units
SCF Done: -1253.84043930 Eh

Energy Value Units
HF -1253.8404393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6350 3.0040 0.1153 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5566 -110.9064 -142.6496 -20.8965 1.8286 -2.8378

JOB |

Energies

Energy Value Units
SCF Done: -1253.84043930 Eh

Energy Value Units
HF -1253.8404393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6350 3.0040 0.1153 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5566 -110.9064 -142.6496 -20.8965 1.8286 -2.8378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92431135 Eh

Energy Value Units
HF -1253.9243113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4652 2.9377 0.1228 3.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5395 -111.4860 -141.8983 -20.4523 1.7595 -2.7526

Report data Creative Commons License
This HTML file Creative Commons License