GENERAL INFO

Title: butralin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378867
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21N3O4
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: -1011.45554911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3783 -1.4093 2.5485 3.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3646 -162.4604 -130.5238 -4.3030 -6.5895 0.9570

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Energies

Energy Value Units
SCF Done: -1011.45554911 Eh
Zero-point correction 0.346508 Eh
Thermal correction to Energy 0.367818 Eh
Thermal correction to Enthalpy 0.368762 Eh
Thermal correction to Gibbs Free Energy 0.296713 Eh
Sum of electronic and zero-point Energies -1011.109042 Eh
Sum of electronic and thermal Energies -1011.087731 Eh
Sum of electronic and thermal Enthalpies -1011.086787 Eh
Sum of electronic and thermal Free Energies -1011.158836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3783 -1.4093 2.5485 3.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3646 -162.4604 -130.5238 -4.3030 -6.5895 0.9570

JOB |

Energies

Energy Value Units
SCF Done: -1011.45554911 Eh

Energy Value Units
HF -1011.4555491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3783 -1.4093 2.5485 3.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3646 -162.4604 -130.5238 -4.3030 -6.5895 0.9570

JOB |

Energies

Energy Value Units
SCF Done: -1011.45554911 Eh

Energy Value Units
HF -1011.4555491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3783 -1.4093 2.5485 3.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3646 -162.4604 -130.5238 -4.3030 -6.5895 0.9570

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1011.52181043 Eh

Energy Value Units
HF -1011.5218104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2739 -1.3310 2.4718 3.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2790 -161.2060 -129.9534 -4.3214 -6.3250 0.8276

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