GENERAL INFO

Title: Benzpyrimoxan_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352382
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

JOB |

Energies

Energy Value Units
SCF Done: -1253.82178664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3903 -1.7323 3.8462 5.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3451 -131.0667 -139.9514 22.2985 -1.4765 5.4228

JOB |

Energies

Energy Value Units
SCF Done: -1253.82178664 Eh
Zero-point correction 0.297450 Eh
Thermal correction to Energy 0.317402 Eh
Thermal correction to Enthalpy 0.318346 Eh
Thermal correction to Gibbs Free Energy 0.244868 Eh
Sum of electronic and zero-point Energies -1253.524336 Eh
Sum of electronic and thermal Energies -1253.504385 Eh
Sum of electronic and thermal Enthalpies -1253.503441 Eh
Sum of electronic and thermal Free Energies -1253.576919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3903 -1.7323 3.8462 5.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3451 -131.0667 -139.9514 22.2985 -1.4765 5.4228

JOB |

Energies

Energy Value Units
SCF Done: -1253.82178664 Eh

Energy Value Units
HF -1253.8217866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3903 -1.7323 3.8462 5.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3451 -131.0667 -139.9514 22.2985 -1.4765 5.4228

JOB |

Energies

Energy Value Units
SCF Done: -1253.82178664 Eh

Energy Value Units
HF -1253.8217866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3903 -1.7323 3.8462 5.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3451 -131.0667 -139.9514 22.2985 -1.4765 5.4228

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.90793384 Eh

Energy Value Units
HF -1253.9079338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -1.6988 3.7088 5.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3254 -131.0211 -139.3026 21.4072 -1.4669 5.2745

Report data Creative Commons License
This HTML file Creative Commons License