GENERAL INFO

Title: picarbutrazox_Z_CONF191_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402494
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N7O3
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: -1385.30365692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8937 1.8873 -7.3134 8.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4456 -169.1983 -179.8105 17.1487 -20.8122 13.2078

JOB |

Energies

Energy Value Units
SCF Done: -1385.30365692 Eh
Zero-point correction 0.421494 Eh
Thermal correction to Energy 0.449462 Eh
Thermal correction to Enthalpy 0.450406 Eh
Thermal correction to Gibbs Free Energy 0.358753 Eh
Sum of electronic and zero-point Energies -1384.882163 Eh
Sum of electronic and thermal Energies -1384.854195 Eh
Sum of electronic and thermal Enthalpies -1384.853251 Eh
Sum of electronic and thermal Free Energies -1384.944904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8937 1.8872 -7.3134 8.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4456 -169.1983 -179.8105 17.1487 -20.8122 13.2078

JOB |

Energies

Energy Value Units
SCF Done: -1385.30365692 Eh

Energy Value Units
HF -1385.3036569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8937 1.8873 -7.3134 8.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4456 -169.1983 -179.8105 17.1487 -20.8122 13.2078

JOB |

Energies

Energy Value Units
SCF Done: -1385.30365692 Eh

Energy Value Units
HF -1385.3036569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8937 1.8873 -7.3134 8.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4456 -169.1983 -179.8105 17.1487 -20.8122 13.2078

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39892647 Eh

Energy Value Units
HF -1385.3989265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8414 1.7741 -7.3142 8.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4965 -168.7682 -179.2230 16.8120 -19.9011 13.0259

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