GENERAL INFO

Title: picloram_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378062
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl3N2O2
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: -1871.25544854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 7.0648 1.8890 7.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8663 -90.0343 -98.7023 3.3529 -6.3314 -5.1374

JOB |

Energies

Energy Value Units
SCF Done: -1871.25544854 Eh
Zero-point correction 0.089874 Eh
Thermal correction to Energy 0.102468 Eh
Thermal correction to Enthalpy 0.103412 Eh
Thermal correction to Gibbs Free Energy 0.049405 Eh
Sum of electronic and zero-point Energies -1871.165574 Eh
Sum of electronic and thermal Energies -1871.152981 Eh
Sum of electronic and thermal Enthalpies -1871.152036 Eh
Sum of electronic and thermal Free Energies -1871.206044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 7.0648 1.8890 7.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8663 -90.0343 -98.7023 3.3529 -6.3314 -5.1374

JOB |

Energies

Energy Value Units
SCF Done: -1871.25544854 Eh

Energy Value Units
HF -1871.2554485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 7.0648 1.8890 7.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8663 -90.0343 -98.7023 3.3529 -6.3314 -5.1374

JOB |

Energies

Energy Value Units
SCF Done: -1871.25544854 Eh

Energy Value Units
HF -1871.2554485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 7.0648 1.8890 7.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8663 -90.0343 -98.7023 3.3529 -6.3314 -5.1374

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1871.30646016 Eh

Energy Value Units
HF -1871.3064602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 6.9704 1.9255 7.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7570 -89.8336 -97.9648 3.0232 -6.4651 -5.0920

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