GENERAL INFO

Title: Carbofuran_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388720
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: -747.011090102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 -1.6200 2.9146 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0852 -85.6237 -99.9218 -1.9545 11.3172 -1.0395

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Energies

Energy Value Units
SCF Done: -747.011090102 Eh
Zero-point correction 0.253304 Eh
Thermal correction to Energy 0.268907 Eh
Thermal correction to Enthalpy 0.269851 Eh
Thermal correction to Gibbs Free Energy 0.209254 Eh
Sum of electronic and zero-point Energies -746.757786 Eh
Sum of electronic and thermal Energies -746.742183 Eh
Sum of electronic and thermal Enthalpies -746.741239 Eh
Sum of electronic and thermal Free Energies -746.801836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 -1.6200 2.9146 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0852 -85.6237 -99.9218 -1.9545 11.3172 -1.0395

JOB |

Energies

Energy Value Units
SCF Done: -747.011090102 Eh

Energy Value Units
HF -747.0110901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 -1.6200 2.9146 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0852 -85.6237 -99.9218 -1.9545 11.3172 -1.0395

JOB |

Energies

Energy Value Units
SCF Done: -747.011090102 Eh

Energy Value Units
HF -747.0110901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 -1.6200 2.9146 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0852 -85.6237 -99.9218 -1.9545 11.3172 -1.0395

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -747.062143135 Eh

Energy Value Units
HF -747.0621431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0369 -1.6764 2.9996 3.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5776 -85.9144 -99.5512 -1.7948 11.4058 -0.9930

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