GENERAL INFO

Title: butralin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279115
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

JOB |

Energies

Energy Value Units
SCF Done: -1011.45513112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4390 -0.8714 2.4607 3.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6774 -162.0168 -130.5153 -5.2689 -6.6878 0.9143

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Energies

Energy Value Units
SCF Done: -1011.45513112 Eh
Zero-point correction 0.346360 Eh
Thermal correction to Energy 0.367714 Eh
Thermal correction to Enthalpy 0.368659 Eh
Thermal correction to Gibbs Free Energy 0.296391 Eh
Sum of electronic and zero-point Energies -1011.108771 Eh
Sum of electronic and thermal Energies -1011.087417 Eh
Sum of electronic and thermal Enthalpies -1011.086473 Eh
Sum of electronic and thermal Free Energies -1011.158740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4390 -0.8714 2.4607 3.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6774 -162.0168 -130.5153 -5.2689 -6.6878 0.9143

JOB |

Energies

Energy Value Units
SCF Done: -1011.45513112 Eh

Energy Value Units
HF -1011.4551311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4390 -0.8714 2.4607 3.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6774 -162.0168 -130.5153 -5.2689 -6.6878 0.9143

JOB |

Energies

Energy Value Units
SCF Done: -1011.45513112 Eh

Energy Value Units
HF -1011.4551311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4390 -0.8714 2.4607 3.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6774 -162.0168 -130.5153 -5.2689 -6.6878 0.9143

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1011.52133606 Eh

Energy Value Units
HF -1011.5213361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3378 -0.7994 2.3839 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5943 -160.7731 -129.9426 -5.2681 -6.4154 0.7796

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