GENERAL INFO

Title: dichlorprop_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244924
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1494.10671980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0084 -0.9479 -0.1638 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2553 -100.7732 -89.7482 4.2245 0.8132 -2.4079

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Energies

Energy Value Units
SCF Done: -1494.10671980 Eh
Zero-point correction 0.156120 Eh
Thermal correction to Energy 0.169524 Eh
Thermal correction to Enthalpy 0.170469 Eh
Thermal correction to Gibbs Free Energy 0.114247 Eh
Sum of electronic and zero-point Energies -1493.950600 Eh
Sum of electronic and thermal Energies -1493.937195 Eh
Sum of electronic and thermal Enthalpies -1493.936251 Eh
Sum of electronic and thermal Free Energies -1493.992473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0084 -0.9479 -0.1638 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2553 -100.7732 -89.7482 4.2245 0.8132 -2.4079

JOB |

Energies

Energy Value Units
SCF Done: -1494.10671980 Eh

Energy Value Units
HF -1494.1067198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0084 -0.9479 -0.1638 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2553 -100.7732 -89.7482 4.2245 0.8132 -2.4079

JOB |

Energies

Energy Value Units
SCF Done: -1494.10671980 Eh

Energy Value Units
HF -1494.1067198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0084 -0.9479 -0.1638 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2553 -100.7732 -89.7482 4.2245 0.8132 -2.4079

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.15675216 Eh

Energy Value Units
HF -1494.1567522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0227 -0.7973 -0.1493 2.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4715 -100.6207 -89.3480 4.4567 0.8324 -2.3693

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