GENERAL INFO

Title: pyrisoxazole_RR_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431907
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: -1265.09626564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9321 2.6976 1.5451 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5313 -118.1824 -127.1170 -5.5870 6.8426 5.5126

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Energies

Energy Value Units
SCF Done: -1265.09626564 Eh
Zero-point correction 0.300219 Eh
Thermal correction to Energy 0.317398 Eh
Thermal correction to Enthalpy 0.318342 Eh
Thermal correction to Gibbs Free Energy 0.254043 Eh
Sum of electronic and zero-point Energies -1264.796047 Eh
Sum of electronic and thermal Energies -1264.778868 Eh
Sum of electronic and thermal Enthalpies -1264.777924 Eh
Sum of electronic and thermal Free Energies -1264.842223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9321 2.6976 1.5451 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5313 -118.1824 -127.1170 -5.5870 6.8426 5.5126

JOB |

Energies

Energy Value Units
SCF Done: -1265.09626564 Eh

Energy Value Units
HF -1265.0962656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9321 2.6976 1.5451 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5313 -118.1824 -127.1170 -5.5870 6.8426 5.5126

JOB |

Energies

Energy Value Units
SCF Done: -1265.09626564 Eh

Energy Value Units
HF -1265.0962656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9321 2.6976 1.5451 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5313 -118.1824 -127.1170 -5.5870 6.8426 5.5126

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1265.15476668 Eh

Energy Value Units
HF -1265.1547667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9807 2.6559 1.4364 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4307 -118.2636 -126.6241 -5.5456 6.6464 5.3444

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