GENERAL INFO

Title: picarbutrazox_E_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402507
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: -1385.30414220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0657 -6.1624 -0.1114 8.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4810 -198.3621 -169.8256 43.0140 -16.5749 2.8754

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414220 Eh
Zero-point correction 0.421208 Eh
Thermal correction to Energy 0.449208 Eh
Thermal correction to Enthalpy 0.450152 Eh
Thermal correction to Gibbs Free Energy 0.357178 Eh
Sum of electronic and zero-point Energies -1384.882934 Eh
Sum of electronic and thermal Energies -1384.854935 Eh
Sum of electronic and thermal Enthalpies -1384.853990 Eh
Sum of electronic and thermal Free Energies -1384.946965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0657 -6.1624 -0.1114 8.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4810 -198.3621 -169.8256 43.0140 -16.5749 2.8754

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414220 Eh

Energy Value Units
HF -1385.3041422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0657 -6.1624 -0.1114 8.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4810 -198.3621 -169.8256 43.0140 -16.5749 2.8754

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414220 Eh

Energy Value Units
HF -1385.3041422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0657 -6.1624 -0.1114 8.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4810 -198.3621 -169.8256 43.0140 -16.5749 2.8754

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39946657 Eh

Energy Value Units
HF -1385.3994666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9690 -6.1002 -0.2502 8.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1787 -197.3234 -169.6429 42.2828 -16.7116 2.8858

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