GENERAL INFO

Title: pyrazolynate_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377579
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: -2463.03001435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1538 -2.9644 2.4367 12.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4729 -199.0980 -179.7391 -6.8547 1.9584 1.2607

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Energies

Energy Value Units
SCF Done: -2463.03001435 Eh
Zero-point correction 0.318759 Eh
Thermal correction to Energy 0.345483 Eh
Thermal correction to Enthalpy 0.346427 Eh
Thermal correction to Gibbs Free Energy 0.259322 Eh
Sum of electronic and zero-point Energies -2462.711255 Eh
Sum of electronic and thermal Energies -2462.684532 Eh
Sum of electronic and thermal Enthalpies -2462.683587 Eh
Sum of electronic and thermal Free Energies -2462.770692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1538 -2.9644 2.4367 12.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4729 -199.0980 -179.7391 -6.8547 1.9584 1.2607

JOB |

Energies

Energy Value Units
SCF Done: -2463.03001435 Eh

Energy Value Units
HF -2463.0300144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1538 -2.9644 2.4367 12.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4729 -199.0980 -179.7391 -6.8547 1.9584 1.2607

JOB |

Energies

Energy Value Units
SCF Done: -2463.03001435 Eh

Energy Value Units
HF -2463.0300144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1538 -2.9644 2.4367 12.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4729 -199.0980 -179.7391 -6.8547 1.9584 1.2607

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2463.17264263 Eh

Energy Value Units
HF -2463.1726426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8954 -2.9924 2.5068 12.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4227 -198.4721 -178.8685 -6.6784 1.7882 1.3374

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