GENERAL INFO

Title: Bendiocarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388788
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: -782.923618506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 -1.7680 -2.4059 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2209 -80.6289 -97.7346 0.1485 8.7433 1.8957

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Energies

Energy Value Units
SCF Done: -782.923618506 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 0.184816 Eh
Sum of electronic and zero-point Energies -782.694866 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 -782.738802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 -1.7680 -2.4059 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2209 -80.6289 -97.7346 0.1485 8.7433 1.8957

JOB |

Energies

Energy Value Units
SCF Done: -782.923618506 Eh

Energy Value Units
HF -782.9236185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 -1.7680 -2.4059 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2209 -80.6290 -97.7346 0.1485 8.7433 1.8957

JOB |

Energies

Energy Value Units
SCF Done: -782.923618506 Eh

Energy Value Units
HF -782.9236185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 -1.7680 -2.4059 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2209 -80.6290 -97.7346 0.1485 8.7433 1.8957

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -782.979452305 Eh

Energy Value Units
HF -782.9794523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7065 -1.8390 -2.4915 3.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1103 -81.0411 -97.3460 -0.0943 8.8400 1.8568

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