GENERAL INFO

Title: Benzpyrimoxan_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352383
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: -1253.82178662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3893 -1.7333 3.8467 5.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3485 -131.0663 -139.9482 -22.2974 1.4770 5.4245

JOB |

Energies

Energy Value Units
SCF Done: -1253.82178662 Eh
Zero-point correction 0.297449 Eh
Thermal correction to Energy 0.317400 Eh
Thermal correction to Enthalpy 0.318344 Eh
Thermal correction to Gibbs Free Energy 0.244857 Eh
Sum of electronic and zero-point Energies -1253.524338 Eh
Sum of electronic and thermal Energies -1253.504387 Eh
Sum of electronic and thermal Enthalpies -1253.503443 Eh
Sum of electronic and thermal Free Energies -1253.576930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3893 -1.7333 3.8467 5.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3485 -131.0663 -139.9482 -22.2974 1.4770 5.4245

JOB |

Energies

Energy Value Units
SCF Done: -1253.82178662 Eh

Energy Value Units
HF -1253.8217866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3893 -1.7333 3.8467 5.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3485 -131.0663 -139.9482 -22.2974 1.4770 5.4245

JOB |

Energies

Energy Value Units
SCF Done: -1253.82178662 Eh

Energy Value Units
HF -1253.8217866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3893 -1.7333 3.8467 5.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3485 -131.0663 -139.9482 -22.2974 1.4770 5.4245

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.90793309 Eh

Energy Value Units
HF -1253.9079331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2436 -1.6999 3.7093 5.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3288 -131.0207 -139.2996 -21.4064 1.4674 5.2761

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