GENERAL INFO

Title: pyrisoxazole_RR_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431902
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17ClN2O
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: -1265.09171888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 2.8781 1.6983 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3361 -115.6028 -128.8792 -4.8686 7.4333 8.0065

JOB |

Energies

Energy Value Units
SCF Done: -1265.09171888 Eh
Zero-point correction 0.300466 Eh
Thermal correction to Energy 0.317664 Eh
Thermal correction to Enthalpy 0.318608 Eh
Thermal correction to Gibbs Free Energy 0.253757 Eh
Sum of electronic and zero-point Energies -1264.791252 Eh
Sum of electronic and thermal Energies -1264.774055 Eh
Sum of electronic and thermal Enthalpies -1264.773110 Eh
Sum of electronic and thermal Free Energies -1264.837962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 2.8781 1.6983 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3361 -115.6028 -128.8792 -4.8686 7.4333 8.0065

JOB |

Energies

Energy Value Units
SCF Done: -1265.09171888 Eh

Energy Value Units
HF -1265.0917189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 2.8781 1.6983 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3361 -115.6028 -128.8792 -4.8686 7.4333 8.0065

JOB |

Energies

Energy Value Units
SCF Done: -1265.09171888 Eh

Energy Value Units
HF -1265.0917189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 2.8781 1.6983 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3361 -115.6028 -128.8792 -4.8686 7.4333 8.0065

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.14981886 Eh

Energy Value Units
HF -1265.1498189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9316 2.8401 1.5909 3.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2442 -115.7317 -128.3421 -4.8494 7.2586 7.7832

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