GENERAL INFO

Title: pyrisoxazole_RR_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431906
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: -1265.09458995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 2.1298 3.4835 4.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8749 -122.8508 -127.0683 -15.3199 -13.9332 4.5150

JOB |

Energies

Energy Value Units
SCF Done: -1265.09458995 Eh
Zero-point correction 0.300334 Eh
Thermal correction to Energy 0.317567 Eh
Thermal correction to Enthalpy 0.318511 Eh
Thermal correction to Gibbs Free Energy 0.253815 Eh
Sum of electronic and zero-point Energies -1264.794256 Eh
Sum of electronic and thermal Energies -1264.777023 Eh
Sum of electronic and thermal Enthalpies -1264.776079 Eh
Sum of electronic and thermal Free Energies -1264.840775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 2.1298 3.4835 4.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8749 -122.8508 -127.0683 -15.3199 -13.9332 4.5150

JOB |

Energies

Energy Value Units
SCF Done: -1265.09458995 Eh

Energy Value Units
HF -1265.09459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 2.1298 3.4835 4.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8749 -122.8508 -127.0683 -15.3199 -13.9332 4.5150

JOB |

Energies

Energy Value Units
SCF Done: -1265.09458995 Eh

Energy Value Units
HF -1265.09459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 2.1298 3.4835 4.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8749 -122.8508 -127.0683 -15.3199 -13.9332 4.5150

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.15312483 Eh

Energy Value Units
HF -1265.1531248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1984 2.1132 3.3309 4.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0989 -122.7087 -126.6722 -14.9345 -13.6693 4.3478

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