GENERAL INFO

Title: pyrisoxazole_RR_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431900
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: -1265.08943717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 2.6524 3.6372 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7550 -122.7950 -127.6226 -18.3423 -12.8385 5.1934

JOB |

Energies

Energy Value Units
SCF Done: -1265.08943717 Eh
Zero-point correction 0.300595 Eh
Thermal correction to Energy 0.317800 Eh
Thermal correction to Enthalpy 0.318744 Eh
Thermal correction to Gibbs Free Energy 0.253956 Eh
Sum of electronic and zero-point Energies -1264.788842 Eh
Sum of electronic and thermal Energies -1264.771638 Eh
Sum of electronic and thermal Enthalpies -1264.770693 Eh
Sum of electronic and thermal Free Energies -1264.835482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 2.6524 3.6372 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7550 -122.7950 -127.6226 -18.3423 -12.8385 5.1934

JOB |

Energies

Energy Value Units
SCF Done: -1265.08943717 Eh

Energy Value Units
HF -1265.0894372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 2.6524 3.6372 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7550 -122.7950 -127.6226 -18.3423 -12.8385 5.1934

JOB |

Energies

Energy Value Units
SCF Done: -1265.08943717 Eh

Energy Value Units
HF -1265.0894372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 2.6524 3.6372 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7550 -122.7950 -127.6226 -18.3423 -12.8385 5.1934

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.14768011 Eh

Energy Value Units
HF -1265.1476801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3998 2.6217 3.4890 4.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0648 -122.6416 -127.2128 -17.9229 -12.6099 5.0291

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