GENERAL INFO

Title: pyrisoxazole_RS_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431885
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1265.09259797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4435 -5.0040 1.5284 6.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3406 -117.5417 -129.1816 -4.8044 0.1187 -14.8812

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Energies

Energy Value Units
SCF Done: -1265.09259797 Eh
Zero-point correction 0.300614 Eh
Thermal correction to Energy 0.317732 Eh
Thermal correction to Enthalpy 0.318676 Eh
Thermal correction to Gibbs Free Energy 0.254839 Eh
Sum of electronic and zero-point Energies -1264.791984 Eh
Sum of electronic and thermal Energies -1264.774866 Eh
Sum of electronic and thermal Enthalpies -1264.773922 Eh
Sum of electronic and thermal Free Energies -1264.837759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4435 -5.0040 1.5284 6.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3406 -117.5417 -129.1816 -4.8044 0.1187 -14.8812

JOB |

Energies

Energy Value Units
SCF Done: -1265.09259797 Eh

Energy Value Units
HF -1265.092598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4435 -5.0040 1.5284 6.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3406 -117.5417 -129.1816 -4.8044 0.1187 -14.8812

JOB |

Energies

Energy Value Units
SCF Done: -1265.09259797 Eh

Energy Value Units
HF -1265.092598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4435 -5.0040 1.5284 6.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3406 -117.5417 -129.1816 -4.8044 0.1187 -14.8812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.15069345 Eh

Energy Value Units
HF -1265.1506935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4282 -4.9298 1.4344 6.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4117 -117.7085 -128.6783 -4.5686 0.0606 -14.4698

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