GENERAL INFO

Title: pefurazoate_CONF514_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432044
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1165.29047011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -4.5368 1.4615 5.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5940 -154.9529 -169.6763 5.7041 -6.9067 0.7653

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Energies

Energy Value Units
SCF Done: -1165.29047011 Eh
Zero-point correction 0.394162 Eh
Thermal correction to Energy 0.418845 Eh
Thermal correction to Enthalpy 0.419789 Eh
Thermal correction to Gibbs Free Energy 0.336255 Eh
Sum of electronic and zero-point Energies -1164.896309 Eh
Sum of electronic and thermal Energies -1164.871625 Eh
Sum of electronic and thermal Enthalpies -1164.870681 Eh
Sum of electronic and thermal Free Energies -1164.954215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -4.5368 1.4615 5.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5940 -154.9529 -169.6763 5.7041 -6.9067 0.7653

JOB |

Energies

Energy Value Units
SCF Done: -1165.29047011 Eh

Energy Value Units
HF -1165.2904701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -4.5368 1.4615 5.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5940 -154.9529 -169.6763 5.7041 -6.9067 0.7653

JOB |

Energies

Energy Value Units
SCF Done: -1165.29047011 Eh

Energy Value Units
HF -1165.2904701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -4.5368 1.4615 5.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5940 -154.9529 -169.6763 5.7041 -6.9067 0.7653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1165.36982767 Eh

Energy Value Units
HF -1165.3698277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6796 -4.4020 1.3660 4.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9252 -154.6163 -169.0922 5.7275 -6.9291 0.9006

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