GENERAL INFO

Title: Bifenazate_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345446
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O3
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: -995.361683576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2007 -0.1834 -0.6977 0.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8872 -104.8461 -136.1808 14.8644 4.3746 2.0092

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Energies

Energy Value Units
SCF Done: -995.361683576 Eh
Zero-point correction 0.345500 Eh
Thermal correction to Energy 0.366555 Eh
Thermal correction to Enthalpy 0.367499 Eh
Thermal correction to Gibbs Free Energy 0.294001 Eh
Sum of electronic and zero-point Energies -995.016184 Eh
Sum of electronic and thermal Energies -994.995128 Eh
Sum of electronic and thermal Enthalpies -994.994184 Eh
Sum of electronic and thermal Free Energies -995.067683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2007 -0.1834 -0.6977 0.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8871 -104.8461 -136.1808 14.8644 4.3746 2.0092

JOB |

Energies

Energy Value Units
SCF Done: -995.361683577 Eh

Energy Value Units
HF -995.3616836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2007 -0.1834 -0.6977 0.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8872 -104.8461 -136.1808 14.8643 4.3746 2.0092

JOB |

Energies

Energy Value Units
SCF Done: -995.361683577 Eh

Energy Value Units
HF -995.3616836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2007 -0.1834 -0.6977 0.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8872 -104.8461 -136.1808 14.8644 4.3746 2.0092

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.430307028 Eh

Energy Value Units
HF -995.430307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3375 -0.0769 -0.8545 0.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2683 -105.1251 -135.5824 14.3811 4.5614 1.7390

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