GENERAL INFO

Title: picloram_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244827
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1871.25539959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 7.5850 1.6695 7.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674

JOB |

Energies

Energy Value Units
SCF Done: -1871.25539959 Eh
Zero-point correction 0.089329 Eh
Thermal correction to Energy 0.102162 Eh
Thermal correction to Enthalpy 0.103106 Eh
Thermal correction to Gibbs Free Energy 0.047632 Eh
Sum of electronic and zero-point Energies -1871.166070 Eh
Sum of electronic and thermal Energies -1871.153238 Eh
Sum of electronic and thermal Enthalpies -1871.152294 Eh
Sum of electronic and thermal Free Energies -1871.207767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 7.5850 1.6695 7.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674

JOB |

Energies

Energy Value Units
SCF Done: -1871.25539959 Eh

Energy Value Units
HF -1871.2553996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 7.5850 1.6695 7.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674

JOB |

Energies

Energy Value Units
SCF Done: -1871.25539959 Eh

Energy Value Units
HF -1871.2553996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 7.5850 1.6695 7.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1871.30619376 Eh

Energy Value Units
HF -1871.3061938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5747 7.5072 1.7321 7.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2940 -90.1053 -97.9603 3.0228 -6.9154 -6.4722

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