GENERAL INFO

Title: picarbutrazox_Z_CONF196_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402488
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: -1385.30316676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6255 2.2485 -8.0296 8.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7166 -171.4425 -182.2945 17.3988 -20.7770 15.6695

JOB |

Energies

Energy Value Units
SCF Done: -1385.30316676 Eh
Zero-point correction 0.420981 Eh
Thermal correction to Energy 0.449134 Eh
Thermal correction to Enthalpy 0.450078 Eh
Thermal correction to Gibbs Free Energy 0.357507 Eh
Sum of electronic and zero-point Energies -1384.882186 Eh
Sum of electronic and thermal Energies -1384.854033 Eh
Sum of electronic and thermal Enthalpies -1384.853089 Eh
Sum of electronic and thermal Free Energies -1384.945660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6255 2.2485 -8.0296 8.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7166 -171.4425 -182.2945 17.3988 -20.7770 15.6695

JOB |

Energies

Energy Value Units
SCF Done: -1385.30316676 Eh

Energy Value Units
HF -1385.3031668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6255 2.2485 -8.0296 8.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7166 -171.4425 -182.2945 17.3988 -20.7770 15.6695

JOB |

Energies

Energy Value Units
SCF Done: -1385.30316676 Eh

Energy Value Units
HF -1385.3031668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6255 2.2485 -8.0296 8.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7165 -171.4425 -182.2945 17.3988 -20.7769 15.6695

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39807610 Eh

Energy Value Units
HF -1385.3980761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5932 2.1326 -8.0585 8.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9938 -170.9220 -181.6670 17.0519 -19.8890 15.4541

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