GENERAL INFO

Title: picarbutrazox_E_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402506
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: -1385.30414193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0874 -6.1442 -0.1129 8.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7346 -198.2447 -169.8325 43.0742 -16.6015 2.8773

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414194 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 0.357301 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 -1384.946841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0874 -6.1442 -0.1129 8.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7346 -198.2447 -169.8325 43.0742 -16.6015 2.8773

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414193 Eh

Energy Value Units
HF -1385.3041419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0874 -6.1442 -0.1129 8.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7346 -198.2447 -169.8325 43.0742 -16.6015 2.8773

JOB |

Energies

Energy Value Units
SCF Done: -1385.30414193 Eh

Energy Value Units
HF -1385.3041419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0874 -6.1442 -0.1129 8.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7346 -198.2447 -169.8325 43.0742 -16.6015 2.8773

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39946699 Eh

Energy Value Units
HF -1385.399467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9906 -6.0824 -0.2517 8.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4283 -197.2079 -169.6496 42.3420 -16.7380 2.8880

Report data Creative Commons License
This HTML file Creative Commons License