GENERAL INFO

Title: picarbutrazox_E_CONF206_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402508
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: -1385.30414190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0857 -6.1468 -0.1146 8.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7289 -198.2535 -169.8300 -43.0649 16.5935 2.8694

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Energies

Energy Value Units
SCF Done: -1385.30414190 Eh
Zero-point correction 0.421207 Eh
Thermal correction to Energy 0.449207 Eh
Thermal correction to Enthalpy 0.450151 Eh
Thermal correction to Gibbs Free Energy 0.357309 Eh
Sum of electronic and zero-point Energies -1384.882935 Eh
Sum of electronic and thermal Energies -1384.854935 Eh
Sum of electronic and thermal Enthalpies -1384.853991 Eh
Sum of electronic and thermal Free Energies -1384.946833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0857 -6.1468 -0.1146 8.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7289 -198.2535 -169.8300 -43.0649 16.5935 2.8694

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414190 Eh

Energy Value Units
HF -1385.3041419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0857 -6.1468 -0.1146 8.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7289 -198.2535 -169.8300 -43.0649 16.5935 2.8694

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414190 Eh

Energy Value Units
HF -1385.3041419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0857 -6.1468 -0.1146 8.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7289 -198.2535 -169.8300 -43.0649 16.5935 2.8694

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1385.39946637 Eh

Energy Value Units
HF -1385.3994664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9889 -6.0850 -0.2534 8.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4226 -197.2165 -169.6472 -42.3325 16.7302 2.8803

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