GENERAL INFO

Title: Carbofuran_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388721
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: -747.011281901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 -1.5700 -2.3103 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8459 -85.5968 -100.3612 -0.9870 -10.1337 1.1032

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Energies

Energy Value Units
SCF Done: -747.011281901 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 0.209280 Eh
Sum of electronic and zero-point Energies -746.757965 Eh
Sum of electronic and thermal Energies -746.742379 Eh
Sum of electronic and thermal Enthalpies -746.741434 Eh
Sum of electronic and thermal Free Energies -746.802002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 -1.5700 -2.3103 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8459 -85.5968 -100.3612 -0.9870 -10.1337 1.1032

JOB |

Energies

Energy Value Units
SCF Done: -747.011281901 Eh

Energy Value Units
HF -747.0112819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 -1.5700 -2.3103 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8459 -85.5968 -100.3612 -0.9870 -10.1337 1.1032

JOB |

Energies

Energy Value Units
SCF Done: -747.011281901 Eh

Energy Value Units
HF -747.0112819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 -1.5700 -2.3103 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8459 -85.5968 -100.3612 -0.9870 -10.1337 1.1032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -747.062317155 Eh

Energy Value Units
HF -747.0623172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 -1.6057 -2.4291 2.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3087 -85.8832 -99.9700 -0.7924 -10.2224 1.0610

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