GENERAL INFO

Title: dichlorprop_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244923
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: -1494.10408857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8273 -5.7669 0.5138 6.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6240 -95.3913 -95.6005 12.9655 -0.0246 1.3817

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Energies

Energy Value Units
SCF Done: -1494.10408857 Eh
Zero-point correction 0.155898 Eh
Thermal correction to Energy 0.169427 Eh
Thermal correction to Enthalpy 0.170371 Eh
Thermal correction to Gibbs Free Energy 0.113619 Eh
Sum of electronic and zero-point Energies -1493.948191 Eh
Sum of electronic and thermal Energies -1493.934661 Eh
Sum of electronic and thermal Enthalpies -1493.933717 Eh
Sum of electronic and thermal Free Energies -1493.990469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8273 -5.7669 0.5138 6.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6240 -95.3913 -95.6005 12.9655 -0.0246 1.3817

JOB |

Energies

Energy Value Units
SCF Done: -1494.10408857 Eh

Energy Value Units
HF -1494.1040886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8273 -5.7669 0.5138 6.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6240 -95.3913 -95.6005 12.9655 -0.0246 1.3817

JOB |

Energies

Energy Value Units
SCF Done: -1494.10408857 Eh

Energy Value Units
HF -1494.1040886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8273 -5.7669 0.5138 6.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6240 -95.3913 -95.6005 12.9655 -0.0246 1.3817

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1494.15412380 Eh

Energy Value Units
HF -1494.1541238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8710 -5.7200 0.5279 6.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0193 -95.1327 -95.1769 13.0646 -0.1070 1.3618

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