GENERAL INFO

Title: Carbofuran_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388724
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

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Energies

Energy Value Units
SCF Done: -747.014110370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5945 -1.6721 -2.1486 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0942 -86.4984 -100.1771 -0.8238 -9.4338 1.1227

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Energies

Energy Value Units
SCF Done: -747.014110370 Eh
Zero-point correction 0.253453 Eh
Thermal correction to Energy 0.268995 Eh
Thermal correction to Enthalpy 0.269939 Eh
Thermal correction to Gibbs Free Energy 0.209671 Eh
Sum of electronic and zero-point Energies -746.760657 Eh
Sum of electronic and thermal Energies -746.745115 Eh
Sum of electronic and thermal Enthalpies -746.744171 Eh
Sum of electronic and thermal Free Energies -746.804439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5945 -1.6721 -2.1486 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0942 -86.4984 -100.1771 -0.8238 -9.4338 1.1227

JOB |

Energies

Energy Value Units
SCF Done: -747.014110370 Eh

Energy Value Units
HF -747.0141104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5945 -1.6721 -2.1486 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0942 -86.4984 -100.1771 -0.8238 -9.4338 1.1227

JOB |

Energies

Energy Value Units
SCF Done: -747.014110370 Eh

Energy Value Units
HF -747.0141104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5945 -1.6721 -2.1486 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0942 -86.4984 -100.1771 -0.8238 -9.4338 1.1227

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -747.065520912 Eh

Energy Value Units
HF -747.0655209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 -1.6995 -2.2482 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5674 -86.7921 -99.7852 -0.6160 -9.5007 1.0796

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