GENERAL INFO

Title: picloram_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378061
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: -1871.25578438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8900 4.9583 -1.6238 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1335 -80.0870 -98.3278 -11.8002 -6.7830 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -1871.25578438 Eh
Zero-point correction 0.089237 Eh
Thermal correction to Energy 0.101168 Eh
Thermal correction to Enthalpy 0.102113 Eh
Thermal correction to Gibbs Free Energy 0.049239 Eh
Sum of electronic and zero-point Energies -1871.166547 Eh
Sum of electronic and thermal Energies -1871.154616 Eh
Sum of electronic and thermal Enthalpies -1871.153672 Eh
Sum of electronic and thermal Free Energies -1871.206545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8900 4.9583 -1.6238 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1335 -80.0870 -98.3278 -11.8002 -6.7830 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -1871.25578438 Eh

Energy Value Units
HF -1871.2557844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8900 4.9583 -1.6238 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1335 -80.0870 -98.3278 -11.8002 -6.7830 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -1871.25578438 Eh

Energy Value Units
HF -1871.2557844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8900 4.9583 -1.6238 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1335 -80.0870 -98.3278 -11.8002 -6.7830 0.0400

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1871.30658405 Eh

Energy Value Units
HF -1871.3065841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 4.8127 -1.6435 5.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0069 -79.8333 -97.6434 -11.5514 -6.7800 0.2020

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