GENERAL INFO

Title: dichlorprop_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378123
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: -1494.10181944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9097 -1.1174 -0.2569 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9116 -100.7614 -89.4422 4.3228 0.7945 -2.3892

JOB |

Energies

Energy Value Units
SCF Done: -1494.10181944 Eh
Zero-point correction 0.155781 Eh
Thermal correction to Energy 0.169223 Eh
Thermal correction to Enthalpy 0.170167 Eh
Thermal correction to Gibbs Free Energy 0.113968 Eh
Sum of electronic and zero-point Energies -1493.946038 Eh
Sum of electronic and thermal Energies -1493.932597 Eh
Sum of electronic and thermal Enthalpies -1493.931652 Eh
Sum of electronic and thermal Free Energies -1493.987851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9097 -1.1174 -0.2569 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9116 -100.7614 -89.4422 4.3228 0.7945 -2.3892

JOB |

Energies

Energy Value Units
SCF Done: -1494.10181944 Eh

Energy Value Units
HF -1494.1018194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9097 -1.1174 -0.2569 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9116 -100.7614 -89.4422 4.3228 0.7945 -2.3892

JOB |

Energies

Energy Value Units
SCF Done: -1494.10181944 Eh

Energy Value Units
HF -1494.1018194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9097 -1.1174 -0.2569 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9116 -100.7614 -89.4422 4.3228 0.7945 -2.3892

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.15147024 Eh

Energy Value Units
HF -1494.1514702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9273 -0.9606 -0.2385 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1792 -100.6164 -89.0400 4.5656 0.8276 -2.3629

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