GENERAL INFO

Title: pyrisoxazole_RS_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431886
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

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Energies

Energy Value Units
SCF Done: -1265.09192240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0097 -3.8219 7.2670 9.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7462 -121.4642 -125.9761 -9.1076 6.8139 1.6669

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Energies

Energy Value Units
SCF Done: -1265.09192240 Eh
Zero-point correction 0.300184 Eh
Thermal correction to Energy 0.316528 Eh
Thermal correction to Enthalpy 0.317472 Eh
Thermal correction to Gibbs Free Energy 0.255950 Eh
Sum of electronic and zero-point Energies -1264.791738 Eh
Sum of electronic and thermal Energies -1264.775394 Eh
Sum of electronic and thermal Enthalpies -1264.774450 Eh
Sum of electronic and thermal Free Energies -1264.835972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0097 -3.8219 7.2670 9.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7462 -121.4642 -125.9761 -9.1076 6.8139 1.6669

JOB |

Energies

Energy Value Units
SCF Done: -1265.09192240 Eh

Energy Value Units
HF -1265.0919224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0097 -3.8219 7.2670 9.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7462 -121.4642 -125.9761 -9.1076 6.8139 1.6669

JOB |

Energies

Energy Value Units
SCF Done: -1265.09192240 Eh

Energy Value Units
HF -1265.0919224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0097 -3.8219 7.2670 9.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7462 -121.4642 -125.9761 -9.1076 6.8139 1.6669

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1265.15013595 Eh

Energy Value Units
HF -1265.1501359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9900 -3.7789 7.0324 8.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9485 -121.3871 -125.5598 -8.7337 6.6425 1.7558

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