GENERAL INFO

Title: pyrazolynate_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377578
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16Cl2N2O4S
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: -2463.03106921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7549 2.7711 1.6059 6.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8773 -208.6741 -175.0159 -2.4070 14.5609 -2.7452

JOB |

Energies

Energy Value Units
SCF Done: -2463.03106921 Eh
Zero-point correction 0.318850 Eh
Thermal correction to Energy 0.345424 Eh
Thermal correction to Enthalpy 0.346368 Eh
Thermal correction to Gibbs Free Energy 0.260717 Eh
Sum of electronic and zero-point Energies -2462.712219 Eh
Sum of electronic and thermal Energies -2462.685645 Eh
Sum of electronic and thermal Enthalpies -2462.684701 Eh
Sum of electronic and thermal Free Energies -2462.770352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7549 2.7711 1.6059 6.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8773 -208.6741 -175.0159 -2.4070 14.5609 -2.7452

JOB |

Energies

Energy Value Units
SCF Done: -2463.03106921 Eh

Energy Value Units
HF -2463.0310692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7549 2.7711 1.6059 6.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8773 -208.6741 -175.0159 -2.4070 14.5609 -2.7452

JOB |

Energies

Energy Value Units
SCF Done: -2463.03106921 Eh

Energy Value Units
HF -2463.0310692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7549 2.7711 1.6059 6.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8773 -208.6741 -175.0159 -2.4070 14.5609 -2.7452

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.17355771 Eh

Energy Value Units
HF -2463.1735577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6555 2.7975 1.7045 6.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6974 -207.3744 -174.0746 -2.0820 14.3410 -2.6881

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