GENERAL INFO

Title: pyrisoxazole_RS_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431889
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1265.09705506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5296 -4.7240 1.1560 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7892 -118.3812 -129.0067 -3.9614 -0.6377 -14.5487

JOB |

Energies

Energy Value Units
SCF Done: -1265.09705506 Eh
Zero-point correction 0.300293 Eh
Thermal correction to Energy 0.317455 Eh
Thermal correction to Enthalpy 0.318399 Eh
Thermal correction to Gibbs Free Energy 0.254373 Eh
Sum of electronic and zero-point Energies -1264.796762 Eh
Sum of electronic and thermal Energies -1264.779600 Eh
Sum of electronic and thermal Enthalpies -1264.778656 Eh
Sum of electronic and thermal Free Energies -1264.842682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5296 -4.7240 1.1560 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7892 -118.3812 -129.0067 -3.9614 -0.6377 -14.5487

JOB |

Energies

Energy Value Units
SCF Done: -1265.09705506 Eh

Energy Value Units
HF -1265.0970551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5296 -4.7240 1.1560 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7892 -118.3812 -129.0067 -3.9614 -0.6377 -14.5487

JOB |

Energies

Energy Value Units
SCF Done: -1265.09705506 Eh

Energy Value Units
HF -1265.0970551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5296 -4.7240 1.1560 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7892 -118.3812 -129.0067 -3.9614 -0.6377 -14.5487

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.15551719 Eh

Energy Value Units
HF -1265.1555172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5061 -4.6443 1.0676 5.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8582 -118.5340 -128.5003 -3.7375 -0.6557 -14.1176

Report data Creative Commons License
This HTML file Creative Commons License