GENERAL INFO

Title: picarbutrazox_Z_CONF349_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402486
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: -1385.30222732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9282 -6.6664 5.2766 9.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1147 -190.4940 -172.2147 17.7768 -12.5086 8.1134

JOB |

Energies

Energy Value Units
SCF Done: -1385.30222732 Eh
Zero-point correction 0.420548 Eh
Thermal correction to Energy 0.448936 Eh
Thermal correction to Enthalpy 0.449880 Eh
Thermal correction to Gibbs Free Energy 0.356820 Eh
Sum of electronic and zero-point Energies -1384.881680 Eh
Sum of electronic and thermal Energies -1384.853291 Eh
Sum of electronic and thermal Enthalpies -1384.852347 Eh
Sum of electronic and thermal Free Energies -1384.945408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9282 -6.6664 5.2766 9.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1147 -190.4940 -172.2147 17.7768 -12.5086 8.1134

JOB |

Energies

Energy Value Units
SCF Done: -1385.30222732 Eh

Energy Value Units
HF -1385.3022273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9282 -6.6664 5.2766 9.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1147 -190.4940 -172.2147 17.7768 -12.5086 8.1134

JOB |

Energies

Energy Value Units
SCF Done: -1385.30222732 Eh

Energy Value Units
HF -1385.3022273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9282 -6.6664 5.2766 9.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1147 -190.4940 -172.2147 17.7768 -12.5086 8.1134

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.39713318 Eh

Energy Value Units
HF -1385.3971332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8950 -6.6466 5.2353 9.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6786 -189.7451 -171.7090 16.7836 -12.0091 7.9643

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