GENERAL INFO

Title: propachlor_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369312
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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: -1018.00814804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0228 6.5861 0.0563 6.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6557 -99.6187 -86.4556 6.3793 -5.3080 -7.2306

JOB |

Energies

Energy Value Units
SCF Done: -1018.00814804 Eh
Zero-point correction 0.230628 Eh
Thermal correction to Energy 0.244453 Eh
Thermal correction to Enthalpy 0.245397 Eh
Thermal correction to Gibbs Free Energy 0.188903 Eh
Sum of electronic and zero-point Energies -1017.777520 Eh
Sum of electronic and thermal Energies -1017.763695 Eh
Sum of electronic and thermal Enthalpies -1017.762751 Eh
Sum of electronic and thermal Free Energies -1017.819245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0228 6.5861 0.0563 6.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6557 -99.6187 -86.4556 6.3793 -5.3080 -7.2306

JOB |

Energies

Energy Value Units
SCF Done: -1018.00814804 Eh

Energy Value Units
HF -1018.008148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0228 6.5861 0.0563 6.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6557 -99.6187 -86.4556 6.3793 -5.3080 -7.2306

JOB |

Energies

Energy Value Units
SCF Done: -1018.00814804 Eh

Energy Value Units
HF -1018.008148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0228 6.5861 0.0563 6.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6557 -99.6187 -86.4556 6.3793 -5.3080 -7.2306

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.04890146 Eh

Energy Value Units
HF -1018.0489015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 6.5121 0.0649 6.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4715 -99.3167 -86.3836 6.2835 -5.2067 -7.1092

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