GENERAL INFO

Title: pefurazoate_CONF151_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432046
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

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Energies

Energy Value Units
SCF Done: -1165.29130232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4351 -2.5949 6.2444 6.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2426 -176.6986 -157.1728 2.2195 0.4260 -10.8164

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Energies

Energy Value Units
SCF Done: -1165.29130232 Eh
Zero-point correction 0.393955 Eh
Thermal correction to Energy 0.418617 Eh
Thermal correction to Enthalpy 0.419562 Eh
Thermal correction to Gibbs Free Energy 0.336216 Eh
Sum of electronic and zero-point Energies -1164.897347 Eh
Sum of electronic and thermal Energies -1164.872685 Eh
Sum of electronic and thermal Enthalpies -1164.871741 Eh
Sum of electronic and thermal Free Energies -1164.955086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4351 -2.5949 6.2444 6.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2426 -176.6985 -157.1728 2.2195 0.4260 -10.8164

JOB |

Energies

Energy Value Units
SCF Done: -1165.29130232 Eh

Energy Value Units
HF -1165.2913023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4351 -2.5949 6.2444 6.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2426 -176.6986 -157.1728 2.2195 0.4260 -10.8164

JOB |

Energies

Energy Value Units
SCF Done: -1165.29130232 Eh

Energy Value Units
HF -1165.2913023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4351 -2.5949 6.2444 6.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2426 -176.6986 -157.1728 2.2195 0.4260 -10.8164

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1165.37070409 Eh

Energy Value Units
HF -1165.3707041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4458 -2.4514 6.1869 6.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7286 -176.2108 -156.7181 2.0310 0.5909 -10.7246

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