GENERAL INFO

Title: Bendiocarb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388785
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -782.922153559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3500 -1.8314 3.7267 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4076 -79.4826 -98.0117 0.6212 -8.1953 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -782.922153559 Eh
Zero-point correction 0.228506 Eh
Thermal correction to Energy 0.244031 Eh
Thermal correction to Enthalpy 0.244975 Eh
Thermal correction to Gibbs Free Energy 0.183890 Eh
Sum of electronic and zero-point Energies -782.693648 Eh
Sum of electronic and thermal Energies -782.678123 Eh
Sum of electronic and thermal Enthalpies -782.677179 Eh
Sum of electronic and thermal Free Energies -782.738263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3500 -1.8314 3.7267 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4076 -79.4827 -98.0117 0.6212 -8.1953 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -782.922153559 Eh

Energy Value Units
HF -782.9221536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3500 -1.8314 3.7267 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4076 -79.4826 -98.0117 0.6212 -8.1953 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -782.922153559 Eh

Energy Value Units
HF -782.9221536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3500 -1.8314 3.7267 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4076 -79.4826 -98.0117 0.6212 -8.1953 -2.1771

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -782.977562303 Eh

Energy Value Units
HF -782.9775623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3285 -1.9214 3.7715 4.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3253 -79.8825 -97.6114 0.4394 -8.4422 -2.0999

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