GENERAL INFO

Title: pyrisoxazole_RS_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431884
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: -1265.09188210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5079 -3.7806 1.4640 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9062 -122.8443 -124.6033 -4.4329 4.1323 -18.2412

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Energies

Energy Value Units
SCF Done: -1265.09188210 Eh
Zero-point correction 0.300159 Eh
Thermal correction to Energy 0.317414 Eh
Thermal correction to Enthalpy 0.318358 Eh
Thermal correction to Gibbs Free Energy 0.252778 Eh
Sum of electronic and zero-point Energies -1264.791723 Eh
Sum of electronic and thermal Energies -1264.774468 Eh
Sum of electronic and thermal Enthalpies -1264.773524 Eh
Sum of electronic and thermal Free Energies -1264.839104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5079 -3.7806 1.4640 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9062 -122.8443 -124.6033 -4.4329 4.1323 -18.2412

JOB |

Energies

Energy Value Units
SCF Done: -1265.09188210 Eh

Energy Value Units
HF -1265.0918821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5079 -3.7806 1.4640 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9062 -122.8443 -124.6033 -4.4329 4.1323 -18.2412

JOB |

Energies

Energy Value Units
SCF Done: -1265.09188210 Eh

Energy Value Units
HF -1265.0918821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5079 -3.7806 1.4640 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9062 -122.8443 -124.6033 -4.4329 4.1323 -18.2412

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1265.15005907 Eh

Energy Value Units
HF -1265.1500591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4528 -3.7408 1.3577 6.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1484 -122.7266 -124.2263 -4.1633 4.0012 -17.7043

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