GENERAL INFO

Title: Carbofuran_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388719
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15NO3
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: -747.011281818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 -1.5725 -2.3112 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8554 -85.5969 -100.3606 0.9878 10.1333 1.1022

JOB |

Energies

Energy Value Units
SCF Done: -747.011281818 Eh
Zero-point correction 0.253317 Eh
Thermal correction to Energy 0.268903 Eh
Thermal correction to Enthalpy 0.269848 Eh
Thermal correction to Gibbs Free Energy 0.209279 Eh
Sum of electronic and zero-point Energies -746.757965 Eh
Sum of electronic and thermal Energies -746.742378 Eh
Sum of electronic and thermal Enthalpies -746.741434 Eh
Sum of electronic and thermal Free Energies -746.802003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 -1.5725 -2.3112 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8554 -85.5969 -100.3606 0.9878 10.1333 1.1022

JOB |

Energies

Energy Value Units
SCF Done: -747.011281818 Eh

Energy Value Units
HF -747.0112818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 -1.5725 -2.3112 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8554 -85.5969 -100.3606 0.9878 10.1333 1.1022

JOB |

Energies

Energy Value Units
SCF Done: -747.011281818 Eh

Energy Value Units
HF -747.0112818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 -1.5725 -2.3112 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8554 -85.5969 -100.3606 0.9878 10.1333 1.1022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -747.062317439 Eh

Energy Value Units
HF -747.0623174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 -1.6082 -2.4299 2.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3179 -85.8833 -99.9695 0.7929 10.2220 1.0600

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