GENERAL INFO

Title: Bendiocarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388790
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: -782.923618553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7331 -1.7686 -2.4056 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2229 -80.6270 -97.7354 0.1484 8.7444 1.8951

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Energies

Energy Value Units
SCF Done: -782.923618553 Eh
Zero-point correction 0.228754 Eh
Thermal correction to Energy 0.244211 Eh
Thermal correction to Enthalpy 0.245155 Eh
Thermal correction to Gibbs Free Energy 0.184819 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 -782.738799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7331 -1.7686 -2.4056 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2229 -80.6270 -97.7354 0.1484 8.7444 1.8951

JOB |

Energies

Energy Value Units
SCF Done: -782.923618553 Eh

Energy Value Units
HF -782.9236186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7331 -1.7686 -2.4056 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2229 -80.6270 -97.7354 0.1484 8.7444 1.8951

JOB |

Energies

Energy Value Units
SCF Done: -782.923618553 Eh

Energy Value Units
HF -782.9236186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7331 -1.7686 -2.4056 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2229 -80.6270 -97.7354 0.1484 8.7444 1.8951

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -782.979452251 Eh

Energy Value Units
HF -782.9794523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7056 -1.8396 -2.4912 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1122 -81.0392 -97.3467 -0.0942 8.8411 1.8562

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