GENERAL INFO

Title: dichlorprop_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378124
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: -1494.10708444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2964 -3.3358 -2.8209 6.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1822 -90.0744 -99.9569 -8.4694 -3.9190 -0.5697

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Energies

Energy Value Units
SCF Done: -1494.10708444 Eh
Zero-point correction 0.156175 Eh
Thermal correction to Energy 0.169536 Eh
Thermal correction to Enthalpy 0.170480 Eh
Thermal correction to Gibbs Free Energy 0.114633 Eh
Sum of electronic and zero-point Energies -1493.950910 Eh
Sum of electronic and thermal Energies -1493.937549 Eh
Sum of electronic and thermal Enthalpies -1493.936605 Eh
Sum of electronic and thermal Free Energies -1493.992451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2964 -3.3358 -2.8209 6.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1822 -90.0744 -99.9569 -8.4694 -3.9190 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -1494.10708444 Eh

Energy Value Units
HF -1494.1070844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2964 -3.3358 -2.8209 6.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1822 -90.0744 -99.9569 -8.4694 -3.9190 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -1494.10708444 Eh

Energy Value Units
HF -1494.1070844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2964 -3.3358 -2.8209 6.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1822 -90.0744 -99.9569 -8.4694 -3.9190 -0.5697

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1494.15714896 Eh

Energy Value Units
HF -1494.157149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3553 -3.2303 -2.8661 6.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2012 -89.9240 -99.5318 -8.3557 -4.1268 -0.4805

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