GENERAL INFO

Title: pefurazoate_CONF838_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432042
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: -1165.29225628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0851 -2.2809 6.6624 8.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5854 -172.8309 -155.2073 -11.5098 2.4430 -7.5326

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Energies

Energy Value Units
SCF Done: -1165.29225628 Eh
Zero-point correction 0.394200 Eh
Thermal correction to Energy 0.418749 Eh
Thermal correction to Enthalpy 0.419693 Eh
Thermal correction to Gibbs Free Energy 0.337229 Eh
Sum of electronic and zero-point Energies -1164.898056 Eh
Sum of electronic and thermal Energies -1164.873507 Eh
Sum of electronic and thermal Enthalpies -1164.872563 Eh
Sum of electronic and thermal Free Energies -1164.955028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0851 -2.2809 6.6624 8.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5854 -172.8309 -155.2073 -11.5098 2.4430 -7.5326

JOB |

Energies

Energy Value Units
SCF Done: -1165.29225628 Eh

Energy Value Units
HF -1165.2922563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0851 -2.2809 6.6624 8.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5854 -172.8310 -155.2073 -11.5098 2.4430 -7.5326

JOB |

Energies

Energy Value Units
SCF Done: -1165.29225628 Eh

Energy Value Units
HF -1165.2922563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0851 -2.2809 6.6624 8.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5854 -172.8310 -155.2073 -11.5098 2.4430 -7.5326

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1165.37162530 Eh

Energy Value Units
HF -1165.3716253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9897 -2.1467 6.5827 8.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8562 -172.4807 -154.8337 -11.2969 2.4577 -7.5369

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