GENERAL INFO

Title: pyrisoxazole_RR_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431905
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: -1265.09569444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 0.6190 6.7493 6.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9240 -110.1974 -132.6138 4.4161 -18.5300 -3.5491

JOB |

Energies

Energy Value Units
SCF Done: -1265.09569444 Eh
Zero-point correction 0.300283 Eh
Thermal correction to Energy 0.317446 Eh
Thermal correction to Enthalpy 0.318390 Eh
Thermal correction to Gibbs Free Energy 0.254169 Eh
Sum of electronic and zero-point Energies -1264.795411 Eh
Sum of electronic and thermal Energies -1264.778249 Eh
Sum of electronic and thermal Enthalpies -1264.777305 Eh
Sum of electronic and thermal Free Energies -1264.841526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 0.6190 6.7493 6.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9240 -110.1974 -132.6138 4.4161 -18.5300 -3.5491

JOB |

Energies

Energy Value Units
SCF Done: -1265.09569444 Eh

Energy Value Units
HF -1265.0956944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 0.6190 6.7493 6.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9240 -110.1974 -132.6138 4.4161 -18.5300 -3.5491

JOB |

Energies

Energy Value Units
SCF Done: -1265.09569444 Eh

Energy Value Units
HF -1265.0956944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 0.6190 6.7493 6.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9240 -110.1974 -132.6138 4.4161 -18.5300 -3.5491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1265.15421580 Eh

Energy Value Units
HF -1265.1542158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 0.6294 6.5090 6.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8219 -110.4775 -131.9804 4.2063 -18.1014 -3.4876

Report data Creative Commons License
This HTML file Creative Commons License