GENERAL INFO

Title: pyrisoxazole_RS_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431890
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: -1265.09705513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 -4.7238 1.1563 6.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7857 -118.3827 -129.0065 -3.9583 -0.6382 -14.5519

JOB |

Energies

Energy Value Units
SCF Done: -1265.09705513 Eh
Zero-point correction 0.300293 Eh
Thermal correction to Energy 0.317456 Eh
Thermal correction to Enthalpy 0.318400 Eh
Thermal correction to Gibbs Free Energy 0.254367 Eh
Sum of electronic and zero-point Energies -1264.796762 Eh
Sum of electronic and thermal Energies -1264.779599 Eh
Sum of electronic and thermal Enthalpies -1264.778655 Eh
Sum of electronic and thermal Free Energies -1264.842688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 -4.7238 1.1563 6.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7857 -118.3827 -129.0065 -3.9583 -0.6382 -14.5519

JOB |

Energies

Energy Value Units
SCF Done: -1265.09705513 Eh

Energy Value Units
HF -1265.0970551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 -4.7238 1.1563 6.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7857 -118.3827 -129.0065 -3.9583 -0.6382 -14.5519

JOB |

Energies

Energy Value Units
SCF Done: -1265.09705513 Eh

Energy Value Units
HF -1265.0970551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 -4.7238 1.1563 6.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7857 -118.3827 -129.0065 -3.9583 -0.6382 -14.5519

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.15551781 Eh

Energy Value Units
HF -1265.1555178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5066 -4.6441 1.0678 5.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8549 -118.5354 -128.5001 -3.7344 -0.6561 -14.1207

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