GENERAL INFO

Title: Bendiocarb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388789
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13NO4
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: -782.923618463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7397 -1.7559 2.4018 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1682 -80.6341 -97.7434 0.1054 -8.7356 -1.8864

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Energies

Energy Value Units
SCF Done: -782.923618463 Eh
Zero-point correction 0.228766 Eh
Thermal correction to Energy 0.244214 Eh
Thermal correction to Enthalpy 0.245158 Eh
Thermal correction to Gibbs Free Energy 0.184884 Eh
Sum of electronic and zero-point Energies -782.694853 Eh
Sum of electronic and thermal Energies -782.679405 Eh
Sum of electronic and thermal Enthalpies -782.678460 Eh
Sum of electronic and thermal Free Energies -782.738734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7397 -1.7559 2.4018 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1682 -80.6341 -97.7434 0.1055 -8.7356 -1.8864

JOB |

Energies

Energy Value Units
SCF Done: -782.923618463 Eh

Energy Value Units
HF -782.9236185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7397 -1.7559 2.4018 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1682 -80.6341 -97.7434 0.1054 -8.7356 -1.8864

JOB |

Energies

Energy Value Units
SCF Done: -782.923618463 Eh

Energy Value Units
HF -782.9236185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7397 -1.7559 2.4018 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1682 -80.6341 -97.7434 0.1054 -8.7356 -1.8864

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -782.979452741 Eh

Energy Value Units
HF -782.9794527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7119 -1.8275 2.4876 3.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0604 -81.0454 -97.3545 -0.1347 -8.8331 -1.8481

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