GENERAL INFO

Title: picloram_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378064
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

JOB |

Energies

Energy Value Units
SCF Done: -1871.23690904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 3.2779 -1.0431 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6191 -83.4681 -97.7854 -8.4209 -4.9404 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -1871.23690904 Eh
Zero-point correction 0.090047 Eh
Thermal correction to Energy 0.101942 Eh
Thermal correction to Enthalpy 0.102886 Eh
Thermal correction to Gibbs Free Energy 0.050120 Eh
Sum of electronic and zero-point Energies -1871.146862 Eh
Sum of electronic and thermal Energies -1871.134967 Eh
Sum of electronic and thermal Enthalpies -1871.134023 Eh
Sum of electronic and thermal Free Energies -1871.186789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 3.2779 -1.0431 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6191 -83.4681 -97.7854 -8.4209 -4.9404 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -1871.23690904 Eh

Energy Value Units
HF -1871.236909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 3.2779 -1.0431 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6191 -83.4681 -97.7854 -8.4209 -4.9404 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -1871.23690904 Eh

Energy Value Units
HF -1871.236909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 3.2779 -1.0431 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6191 -83.4681 -97.7854 -8.4209 -4.9404 -0.1469

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1871.28926109 Eh

Energy Value Units
HF -1871.2892611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6177 3.0898 -1.0409 3.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3162 -83.2874 -97.0820 -8.0517 -4.8714 0.0368

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