GENERAL INFO

Title: Carbofuran_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388722
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15NO3
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: -747.013861021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 -1.8900 2.6445 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6648 -86.3311 -99.8264 -2.1861 10.6665 -0.9217

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Energies

Energy Value Units
SCF Done: -747.013861021 Eh
Zero-point correction 0.253454 Eh
Thermal correction to Energy 0.269008 Eh
Thermal correction to Enthalpy 0.269952 Eh
Thermal correction to Gibbs Free Energy 0.209588 Eh
Sum of electronic and zero-point Energies -746.760407 Eh
Sum of electronic and thermal Energies -746.744853 Eh
Sum of electronic and thermal Enthalpies -746.743909 Eh
Sum of electronic and thermal Free Energies -746.804273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 -1.8900 2.6445 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6648 -86.3311 -99.8264 -2.1861 10.6665 -0.9217

JOB |

Energies

Energy Value Units
SCF Done: -747.013861021 Eh

Energy Value Units
HF -747.013861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 -1.8900 2.6445 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6648 -86.3311 -99.8264 -2.1861 10.6665 -0.9217

JOB |

Energies

Energy Value Units
SCF Done: -747.013861021 Eh

Energy Value Units
HF -747.013861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 -1.8900 2.6445 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6648 -86.3311 -99.8264 -2.1861 10.6665 -0.9217

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -747.065289880 Eh

Energy Value Units
HF -747.0652899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9626 -1.9368 2.7156 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1623 -86.6303 -99.4492 -2.0134 10.7347 -0.8788

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