GENERAL INFO

Title: dicamba_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378130
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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: -1454.76357153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4445 -1.2016 -0.0987 1.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815

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Energies

Energy Value Units
SCF Done: -1454.76357153 Eh
Zero-point correction 0.127127 Eh
Thermal correction to Energy 0.139717 Eh
Thermal correction to Enthalpy 0.140661 Eh
Thermal correction to Gibbs Free Energy 0.086888 Eh
Sum of electronic and zero-point Energies -1454.636444 Eh
Sum of electronic and thermal Energies -1454.623854 Eh
Sum of electronic and thermal Enthalpies -1454.622910 Eh
Sum of electronic and thermal Free Energies -1454.676684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4445 -1.2016 -0.0987 1.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815

JOB |

Energies

Energy Value Units
SCF Done: -1454.76357153 Eh

Energy Value Units
HF -1454.7635715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4445 -1.2016 -0.0987 1.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815

JOB |

Energies

Energy Value Units
SCF Done: -1454.76357153 Eh

Energy Value Units
HF -1454.7635715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4445 -1.2016 -0.0987 1.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1454.81139802 Eh

Energy Value Units
HF -1454.811398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4503 -1.1672 0.0615 1.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9593 -77.4373 -91.6641 1.5659 7.6680 3.8123

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