GENERAL INFO

Title: picarbutrazox_Z_CONF195_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402493
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: -1385.30365695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8913 1.8912 -7.3144 8.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4366 -169.2148 -179.8149 17.1532 -20.8097 13.2185

JOB |

Energies

Energy Value Units
SCF Done: -1385.30365695 Eh
Zero-point correction 0.421490 Eh
Thermal correction to Energy 0.449461 Eh
Thermal correction to Enthalpy 0.450405 Eh
Thermal correction to Gibbs Free Energy 0.358732 Eh
Sum of electronic and zero-point Energies -1384.882167 Eh
Sum of electronic and thermal Energies -1384.854196 Eh
Sum of electronic and thermal Enthalpies -1384.853252 Eh
Sum of electronic and thermal Free Energies -1384.944925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8913 1.8912 -7.3144 8.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4366 -169.2148 -179.8149 17.1532 -20.8097 13.2185

JOB |

Energies

Energy Value Units
SCF Done: -1385.30365695 Eh

Energy Value Units
HF -1385.3036569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8913 1.8912 -7.3144 8.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4366 -169.2148 -179.8149 17.1532 -20.8097 13.2185

JOB |

Energies

Energy Value Units
SCF Done: -1385.30365695 Eh

Energy Value Units
HF -1385.3036569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8913 1.8912 -7.3144 8.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4366 -169.2148 -179.8149 17.1532 -20.8097 13.2185

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39892764 Eh

Energy Value Units
HF -1385.3989276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8391 1.7779 -7.3152 8.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4881 -168.7843 -179.2273 16.8164 -19.8985 13.0364

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