GENERAL INFO

Title: propachlor_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256689
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: -1018.01047378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8511 0.6985 -0.9066 6.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7277 -90.8413 -83.5383 1.2466 1.7555 2.4915

JOB |

Energies

Energy Value Units
SCF Done: -1018.01047378 Eh
Zero-point correction 0.230286 Eh
Thermal correction to Energy 0.244211 Eh
Thermal correction to Enthalpy 0.245155 Eh
Thermal correction to Gibbs Free Energy 0.187889 Eh
Sum of electronic and zero-point Energies -1017.780187 Eh
Sum of electronic and thermal Energies -1017.766263 Eh
Sum of electronic and thermal Enthalpies -1017.765318 Eh
Sum of electronic and thermal Free Energies -1017.822585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8511 0.6985 -0.9066 6.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7277 -90.8413 -83.5383 1.2466 1.7555 2.4915

JOB |

Energies

Energy Value Units
SCF Done: -1018.01047378 Eh

Energy Value Units
HF -1018.0104738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8511 0.6985 -0.9066 6.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7277 -90.8413 -83.5383 1.2466 1.7555 2.4915

JOB |

Energies

Energy Value Units
SCF Done: -1018.01047378 Eh

Energy Value Units
HF -1018.0104738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8511 0.6985 -0.9066 6.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7277 -90.8413 -83.5383 1.2466 1.7555 2.4915

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.05111198 Eh

Energy Value Units
HF -1018.051112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7611 0.6809 -0.8817 6.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4609 -90.5707 -83.4783 1.1635 1.7443 2.5267

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