GENERAL INFO

Title: picarbutrazox_E_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402500
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1385.30353590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8549 -7.7468 1.3468 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3033 -204.4288 -171.2596 37.5579 -18.4212 5.1796

JOB |

Energies

Energy Value Units
SCF Done: -1385.30353590 Eh
Zero-point correction 0.421165 Eh
Thermal correction to Energy 0.449131 Eh
Thermal correction to Enthalpy 0.450075 Eh
Thermal correction to Gibbs Free Energy 0.358305 Eh
Sum of electronic and zero-point Energies -1384.882371 Eh
Sum of electronic and thermal Energies -1384.854405 Eh
Sum of electronic and thermal Enthalpies -1384.853461 Eh
Sum of electronic and thermal Free Energies -1384.945231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8549 -7.7468 1.3468 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3033 -204.4288 -171.2596 37.5579 -18.4212 5.1796

JOB |

Energies

Energy Value Units
SCF Done: -1385.30353590 Eh

Energy Value Units
HF -1385.3035359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8549 -7.7468 1.3468 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3033 -204.4288 -171.2596 37.5579 -18.4212 5.1796

JOB |

Energies

Energy Value Units
SCF Done: -1385.30353590 Eh

Energy Value Units
HF -1385.3035359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8549 -7.7468 1.3468 8.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3033 -204.4288 -171.2596 37.5579 -18.4212 5.1796

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39838699 Eh

Energy Value Units
HF -1385.398387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 -7.6652 1.1752 8.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1692 -203.3834 -171.0180 37.0226 -18.5141 5.1707

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