GENERAL INFO

Title: Benzpyrimoxan_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352372
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: -1253.84036244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7892 3.0905 -0.0690 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6324 -110.6128 -143.0094 -21.0500 0.9180 -2.6077

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Energies

Energy Value Units
SCF Done: -1253.84036244 Eh
Zero-point correction 0.296807 Eh
Thermal correction to Energy 0.317046 Eh
Thermal correction to Enthalpy 0.317990 Eh
Thermal correction to Gibbs Free Energy 0.243860 Eh
Sum of electronic and zero-point Energies -1253.543556 Eh
Sum of electronic and thermal Energies -1253.523316 Eh
Sum of electronic and thermal Enthalpies -1253.522372 Eh
Sum of electronic and thermal Free Energies -1253.596502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7892 3.0905 -0.0690 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6324 -110.6128 -143.0094 -21.0500 0.9180 -2.6077

JOB |

Energies

Energy Value Units
SCF Done: -1253.84036244 Eh

Energy Value Units
HF -1253.8403624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7892 3.0905 -0.0690 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6324 -110.6128 -143.0094 -21.0500 0.9180 -2.6077

JOB |

Energies

Energy Value Units
SCF Done: -1253.84036244 Eh

Energy Value Units
HF -1253.8403624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7892 3.0905 -0.0690 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6324 -110.6128 -143.0094 -21.0500 0.9180 -2.6077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92429970 Eh

Energy Value Units
HF -1253.9242997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6059 3.0175 -0.0562 3.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5085 -111.2022 -142.2493 -20.6358 0.8836 -2.5292

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