GENERAL INFO

Title: pyrisoxazole_RR_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431904
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: -1265.09471480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 -1.3556 -0.7198 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5501 -114.1434 -131.2194 2.5703 10.2958 8.0434

JOB |

Energies

Energy Value Units
SCF Done: -1265.09471480 Eh
Zero-point correction 0.300348 Eh
Thermal correction to Energy 0.317587 Eh
Thermal correction to Enthalpy 0.318531 Eh
Thermal correction to Gibbs Free Energy 0.253750 Eh
Sum of electronic and zero-point Energies -1264.794367 Eh
Sum of electronic and thermal Energies -1264.777128 Eh
Sum of electronic and thermal Enthalpies -1264.776183 Eh
Sum of electronic and thermal Free Energies -1264.840964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 -1.3556 -0.7198 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5502 -114.1434 -131.2194 2.5703 10.2958 8.0434

JOB |

Energies

Energy Value Units
SCF Done: -1265.09471480 Eh

Energy Value Units
HF -1265.0947148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 -1.3556 -0.7198 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5501 -114.1434 -131.2194 2.5703 10.2958 8.0434

JOB |

Energies

Energy Value Units
SCF Done: -1265.09471480 Eh

Energy Value Units
HF -1265.0947148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9194 -1.3556 -0.7198 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5501 -114.1434 -131.2194 2.5703 10.2958 8.0434

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.15327157 Eh

Energy Value Units
HF -1265.1532716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9167 -1.2859 -0.7644 1.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3393 -114.2216 -130.7152 2.5099 9.9327 7.7837

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