GENERAL INFO

Title: pyrisoxazole_RR_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431899
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: -1265.08944260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2267 -4.2490 -4.6168 6.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9582 -126.6759 -119.4925 10.7322 9.9697 3.8162

JOB |

Energies

Energy Value Units
SCF Done: -1265.08944260 Eh
Zero-point correction 0.300375 Eh
Thermal correction to Energy 0.317663 Eh
Thermal correction to Enthalpy 0.318607 Eh
Thermal correction to Gibbs Free Energy 0.254166 Eh
Sum of electronic and zero-point Energies -1264.789068 Eh
Sum of electronic and thermal Energies -1264.771779 Eh
Sum of electronic and thermal Enthalpies -1264.770835 Eh
Sum of electronic and thermal Free Energies -1264.835276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2267 -4.2490 -4.6168 6.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9582 -126.6759 -119.4925 10.7322 9.9697 3.8162

JOB |

Energies

Energy Value Units
SCF Done: -1265.08944260 Eh

Energy Value Units
HF -1265.0894426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2267 -4.2490 -4.6168 6.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9581 -126.6759 -119.4925 10.7322 9.9697 3.8162

JOB |

Energies

Energy Value Units
SCF Done: -1265.08944260 Eh

Energy Value Units
HF -1265.0894426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2267 -4.2490 -4.6168 6.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9582 -126.6759 -119.4925 10.7322 9.9697 3.8162

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.14782714 Eh

Energy Value Units
HF -1265.1478271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 -4.0590 -4.4885 6.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8712 -126.2125 -119.4240 10.6081 9.5812 3.7680

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