GENERAL INFO

Title: dichlorprop_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244918
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl2O3
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: -1494.10032249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8065 -6.3065 0.5094 6.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1602 -95.1976 -95.5646 14.0332 0.0376 1.4725

JOB |

Energies

Energy Value Units
SCF Done: -1494.10032249 Eh
Zero-point correction 0.155683 Eh
Thermal correction to Energy 0.169229 Eh
Thermal correction to Enthalpy 0.170173 Eh
Thermal correction to Gibbs Free Energy 0.113271 Eh
Sum of electronic and zero-point Energies -1493.944639 Eh
Sum of electronic and thermal Energies -1493.931094 Eh
Sum of electronic and thermal Enthalpies -1493.930149 Eh
Sum of electronic and thermal Free Energies -1493.987051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8065 -6.3065 0.5094 6.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1601 -95.1976 -95.5646 14.0332 0.0376 1.4725

JOB |

Energies

Energy Value Units
SCF Done: -1494.10032249 Eh

Energy Value Units
HF -1494.1003225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8065 -6.3065 0.5094 6.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1602 -95.1976 -95.5646 14.0332 0.0376 1.4725

JOB |

Energies

Energy Value Units
SCF Done: -1494.10032249 Eh

Energy Value Units
HF -1494.1003225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8065 -6.3065 0.5094 6.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1602 -95.1976 -95.5646 14.0332 0.0376 1.4725

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.14994886 Eh

Energy Value Units
HF -1494.1499489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8605 -6.2641 0.5220 6.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5300 -94.9423 -95.1402 14.1393 -0.0264 1.4590

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