GENERAL INFO

Title: Bendiocarb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388787
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

JOB |

Energies

Energy Value Units
SCF Done: -782.923618449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7347 -1.7681 -2.4064 3.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2223 -80.6290 -97.7347 -0.1473 -8.7421 1.8954

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Energies

Energy Value Units
SCF Done: -782.923618449 Eh
Zero-point correction 0.228753 Eh
Thermal correction to Energy 0.244210 Eh
Thermal correction to Enthalpy 0.245155 Eh
Thermal correction to Gibbs Free Energy 0.184820 Eh
Sum of electronic and zero-point Energies -782.694865 Eh
Sum of electronic and thermal Energies -782.679408 Eh
Sum of electronic and thermal Enthalpies -782.678464 Eh
Sum of electronic and thermal Free Energies -782.738798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7347 -1.7681 -2.4064 3.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2223 -80.6290 -97.7347 -0.1473 -8.7421 1.8954

JOB |

Energies

Energy Value Units
SCF Done: -782.923618449 Eh

Energy Value Units
HF -782.9236184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7347 -1.7681 -2.4064 3.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2223 -80.6290 -97.7347 -0.1473 -8.7421 1.8954

JOB |

Energies

Energy Value Units
SCF Done: -782.923618449 Eh

Energy Value Units
HF -782.9236184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7347 -1.7681 -2.4064 3.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2223 -80.6290 -97.7347 -0.1473 -8.7421 1.8954

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -782.979452329 Eh

Energy Value Units
HF -782.9794523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7073 -1.8391 -2.4920 3.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1117 -81.0411 -97.3461 0.0955 -8.8388 1.8564

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