GENERAL INFO

Title: picarbutrazox_E_CONF469_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402503
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: -1385.30370122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7889 -0.3294 -6.2654 9.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6482 -142.9692 -194.9507 -14.6498 -33.5905 4.1583

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Energies

Energy Value Units
SCF Done: -1385.30370122 Eh
Zero-point correction 0.421266 Eh
Thermal correction to Energy 0.449301 Eh
Thermal correction to Enthalpy 0.450246 Eh
Thermal correction to Gibbs Free Energy 0.358359 Eh
Sum of electronic and zero-point Energies -1384.882435 Eh
Sum of electronic and thermal Energies -1384.854400 Eh
Sum of electronic and thermal Enthalpies -1384.853456 Eh
Sum of electronic and thermal Free Energies -1384.945342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7889 -0.3294 -6.2654 9.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6482 -142.9692 -194.9507 -14.6498 -33.5905 4.1583

JOB |

Energies

Energy Value Units
SCF Done: -1385.30370122 Eh

Energy Value Units
HF -1385.3037012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7889 -0.3294 -6.2654 9.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6482 -142.9692 -194.9507 -14.6498 -33.5905 4.1583

JOB |

Energies

Energy Value Units
SCF Done: -1385.30370122 Eh

Energy Value Units
HF -1385.3037012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7889 -0.3294 -6.2654 9.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6482 -142.9692 -194.9507 -14.6498 -33.5905 4.1583

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1385.39849189 Eh

Energy Value Units
HF -1385.3984919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6515 -0.1819 -6.2941 9.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1585 -143.3358 -193.9985 -14.5175 -32.7978 3.8923

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