GENERAL INFO

Title: pyrisoxazole_RS_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431893
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: -1265.09654068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8778 -3.5178 6.5041 8.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2401 -122.9477 -125.8932 -8.9558 5.5862 1.5530

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Energies

Energy Value Units
SCF Done: -1265.09654068 Eh
Zero-point correction 0.300214 Eh
Thermal correction to Energy 0.317394 Eh
Thermal correction to Enthalpy 0.318339 Eh
Thermal correction to Gibbs Free Energy 0.253795 Eh
Sum of electronic and zero-point Energies -1264.796327 Eh
Sum of electronic and thermal Energies -1264.779146 Eh
Sum of electronic and thermal Enthalpies -1264.778202 Eh
Sum of electronic and thermal Free Energies -1264.842745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8778 -3.5178 6.5041 8.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2401 -122.9477 -125.8932 -8.9558 5.5862 1.5530

JOB |

Energies

Energy Value Units
SCF Done: -1265.09654068 Eh

Energy Value Units
HF -1265.0965407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8778 -3.5178 6.5041 8.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2401 -122.9477 -125.8932 -8.9558 5.5862 1.5530

JOB |

Energies

Energy Value Units
SCF Done: -1265.09654068 Eh

Energy Value Units
HF -1265.0965407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8778 -3.5178 6.5041 8.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2401 -122.9477 -125.8932 -8.9558 5.5862 1.5530

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.15506541 Eh

Energy Value Units
HF -1265.1550654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8514 -3.4728 6.2753 8.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4409 -122.8363 -125.4890 -8.5794 5.4500 1.6448

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