GENERAL INFO

Title: triclopyricarb_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423715
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: -2370.76250506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 3.7316 0.5648 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4278 -169.1800 -147.1458 11.9587 -2.0802 0.8512

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Energies

Energy Value Units
SCF Done: -2370.76250507 Eh
Zero-point correction 0.263666 Eh
Thermal correction to Energy 0.286663 Eh
Thermal correction to Enthalpy 0.287607 Eh
Thermal correction to Gibbs Free Energy 0.208910 Eh
Sum of electronic and zero-point Energies -2370.498839 Eh
Sum of electronic and thermal Energies -2370.475842 Eh
Sum of electronic and thermal Enthalpies -2370.474898 Eh
Sum of electronic and thermal Free Energies -2370.553595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 3.7316 0.5648 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4278 -169.1800 -147.1458 11.9587 -2.0802 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -2370.76250507 Eh

Energy Value Units
HF -2370.7625051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 3.7316 0.5648 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4278 -169.1800 -147.1458 11.9587 -2.0802 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -2370.76250507 Eh

Energy Value Units
HF -2370.7625051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 3.7316 0.5648 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4278 -169.1800 -147.1458 11.9587 -2.0802 0.8512

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.84846275 Eh

Energy Value Units
HF -2370.8484628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2230 3.6689 0.3566 4.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5211 -168.8046 -146.9683 11.5252 -2.0080 1.2745

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