GENERAL INFO

Title: pyrisoxazole_RR_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431910
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

JOB |

Energies

Energy Value Units
SCF Done: -1265.07293459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5695 2.5746 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1780 -123.0502 -126.6362 -5.7267 -12.9483 2.7969

JOB |

Energies

Energy Value Units
SCF Done: -1265.07293459 Eh
Zero-point correction 0.300122 Eh
Thermal correction to Energy 0.317472 Eh
Thermal correction to Enthalpy 0.318416 Eh
Thermal correction to Gibbs Free Energy 0.252856 Eh
Sum of electronic and zero-point Energies -1264.772813 Eh
Sum of electronic and thermal Energies -1264.755463 Eh
Sum of electronic and thermal Enthalpies -1264.754519 Eh
Sum of electronic and thermal Free Energies -1264.820078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5695 2.5746 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1780 -123.0502 -126.6362 -5.7267 -12.9483 2.7969

JOB |

Energies

Energy Value Units
SCF Done: -1265.07293459 Eh

Energy Value Units
HF -1265.0729346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5695 2.5746 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1780 -123.0502 -126.6362 -5.7267 -12.9483 2.7969

JOB |

Energies

Energy Value Units
SCF Done: -1265.07293459 Eh

Energy Value Units
HF -1265.0729346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5695 2.5746 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1780 -123.0502 -126.6362 -5.7267 -12.9483 2.7969

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.13290718 Eh

Energy Value Units
HF -1265.1329072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4744 0.5956 2.4451 2.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0692 -122.9081 -126.2613 -5.5165 -12.5892 2.6061

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