GENERAL INFO

Title: picarbutrazox_E_CONF190_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275977
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: -1385.30414183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0909 -6.1416 -0.1122 8.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7917 -198.2253 -169.8311 43.0782 -16.6082 2.8823

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414183 Eh
Zero-point correction 0.421207 Eh
Thermal correction to Energy 0.449208 Eh
Thermal correction to Enthalpy 0.450152 Eh
Thermal correction to Gibbs Free Energy 0.357331 Eh
Sum of electronic and zero-point Energies -1384.882935 Eh
Sum of electronic and thermal Energies -1384.854934 Eh
Sum of electronic and thermal Enthalpies -1384.853990 Eh
Sum of electronic and thermal Free Energies -1384.946810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0909 -6.1416 -0.1122 8.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7917 -198.2253 -169.8311 43.0782 -16.6082 2.8823

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414183 Eh

Energy Value Units
HF -1385.3041418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0909 -6.1416 -0.1122 8.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7917 -198.2253 -169.8311 43.0782 -16.6082 2.8823

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414183 Eh

Energy Value Units
HF -1385.3041418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0909 -6.1416 -0.1122 8.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7917 -198.2253 -169.8311 43.0782 -16.6082 2.8823

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39946693 Eh

Energy Value Units
HF -1385.3994669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9940 -6.0799 -0.2510 8.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4847 -197.1887 -169.6483 42.3458 -16.7448 2.8929

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