GENERAL INFO

Title: pyrazolynate_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377580
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: -2463.03107562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8224 2.7864 1.6952 6.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6671 -208.6422 -175.1999 -2.2716 14.2718 -2.4747

JOB |

Energies

Energy Value Units
SCF Done: -2463.03107562 Eh
Zero-point correction 0.318911 Eh
Thermal correction to Energy 0.345450 Eh
Thermal correction to Enthalpy 0.346395 Eh
Thermal correction to Gibbs Free Energy 0.261395 Eh
Sum of electronic and zero-point Energies -2462.712165 Eh
Sum of electronic and thermal Energies -2462.685625 Eh
Sum of electronic and thermal Enthalpies -2462.684681 Eh
Sum of electronic and thermal Free Energies -2462.769680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8224 2.7864 1.6952 6.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6671 -208.6422 -175.1999 -2.2716 14.2718 -2.4747

JOB |

Energies

Energy Value Units
SCF Done: -2463.03107562 Eh

Energy Value Units
HF -2463.0310756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8224 2.7864 1.6952 6.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6671 -208.6422 -175.1999 -2.2716 14.2718 -2.4747

JOB |

Energies

Energy Value Units
SCF Done: -2463.03107562 Eh

Energy Value Units
HF -2463.0310756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8224 2.7864 1.6952 6.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6671 -208.6422 -175.1999 -2.2716 14.2718 -2.4747

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.17354890 Eh

Energy Value Units
HF -2463.1735489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7223 2.8122 1.7854 6.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4987 -207.3454 -174.2418 -1.9462 14.0778 -2.4285

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