GENERAL INFO

Title: picloram_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378063
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

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Energies

Energy Value Units
SCF Done: -1871.25598793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7902 4.6516 -1.5222 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0473 -80.3730 -98.2561 -11.2892 -6.5878 0.2737

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Energies

Energy Value Units
SCF Done: -1871.25598793 Eh
Zero-point correction 0.089575 Eh
Thermal correction to Energy 0.102281 Eh
Thermal correction to Enthalpy 0.103225 Eh
Thermal correction to Gibbs Free Energy 0.048485 Eh
Sum of electronic and zero-point Energies -1871.166413 Eh
Sum of electronic and thermal Energies -1871.153707 Eh
Sum of electronic and thermal Enthalpies -1871.152763 Eh
Sum of electronic and thermal Free Energies -1871.207503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7902 4.6516 -1.5222 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0473 -80.3730 -98.2561 -11.2892 -6.5878 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -1871.25598793 Eh

Energy Value Units
HF -1871.2559879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7902 4.6516 -1.5222 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0473 -80.3730 -98.2561 -11.2892 -6.5878 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -1871.25598793 Eh

Energy Value Units
HF -1871.2559879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7902 4.6516 -1.5222 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0473 -80.3730 -98.2561 -11.2892 -6.5878 0.2737

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1871.30706348 Eh

Energy Value Units
HF -1871.3070635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8229 4.4978 -1.5357 4.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8965 -80.1496 -97.5664 -11.0053 -6.5624 0.4363

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