GENERAL INFO

Title: picarbutrazox_E_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402501
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: -1385.30353400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6602 -7.7906 1.5065 8.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3033 -203.9838 -171.0948 -36.6858 18.9280 5.6810

JOB |

Energies

Energy Value Units
SCF Done: -1385.30353400 Eh
Zero-point correction 0.421131 Eh
Thermal correction to Energy 0.449137 Eh
Thermal correction to Enthalpy 0.450081 Eh
Thermal correction to Gibbs Free Energy 0.357760 Eh
Sum of electronic and zero-point Energies -1384.882403 Eh
Sum of electronic and thermal Energies -1384.854397 Eh
Sum of electronic and thermal Enthalpies -1384.853453 Eh
Sum of electronic and thermal Free Energies -1384.945774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6602 -7.7906 1.5065 8.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3033 -203.9838 -171.0948 -36.6858 18.9280 5.6810

JOB |

Energies

Energy Value Units
SCF Done: -1385.30353400 Eh

Energy Value Units
HF -1385.303534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6602 -7.7906 1.5065 8.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3033 -203.9838 -171.0948 -36.6858 18.9280 5.6810

JOB |

Energies

Energy Value Units
SCF Done: -1385.30353400 Eh

Energy Value Units
HF -1385.303534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6602 -7.7906 1.5065 8.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3033 -203.9838 -171.0948 -36.6858 18.9280 5.6810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39838403 Eh

Energy Value Units
HF -1385.398384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5950 -7.7135 1.3348 8.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2186 -202.9437 -170.8427 -36.1622 19.0171 5.6560

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