GENERAL INFO

Title: triclopyricarb_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423717
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl3N2O4
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: -2370.76310219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3486 -2.8880 0.2293 4.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5045 -152.1096 -157.1724 -8.4345 -12.0827 -11.2367

JOB |

Energies

Energy Value Units
SCF Done: -2370.76310219 Eh
Zero-point correction 0.263796 Eh
Thermal correction to Energy 0.286708 Eh
Thermal correction to Enthalpy 0.287652 Eh
Thermal correction to Gibbs Free Energy 0.209907 Eh
Sum of electronic and zero-point Energies -2370.499306 Eh
Sum of electronic and thermal Energies -2370.476395 Eh
Sum of electronic and thermal Enthalpies -2370.475450 Eh
Sum of electronic and thermal Free Energies -2370.553195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3486 -2.8880 0.2293 4.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5045 -152.1096 -157.1724 -8.4345 -12.0827 -11.2367

JOB |

Energies

Energy Value Units
SCF Done: -2370.76310219 Eh

Energy Value Units
HF -2370.7631022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3486 -2.8880 0.2293 4.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5045 -152.1096 -157.1724 -8.4345 -12.0827 -11.2367

JOB |

Energies

Energy Value Units
SCF Done: -2370.76310219 Eh

Energy Value Units
HF -2370.7631022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3486 -2.8880 0.2293 4.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5045 -152.1096 -157.1724 -8.4345 -12.0827 -11.2367

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.84863976 Eh

Energy Value Units
HF -2370.8486398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2850 -2.8647 0.0085 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9127 -151.5071 -156.9327 -8.2460 -11.7823 -11.1084

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