GENERAL INFO

Title: triclopyricarb_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423719
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: -2370.76250525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2095 3.7326 0.5655 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4309 -169.1788 -147.1421 11.9636 -2.0774 0.8519

JOB |

Energies

Energy Value Units
SCF Done: -2370.76250525 Eh
Zero-point correction 0.263669 Eh
Thermal correction to Energy 0.286665 Eh
Thermal correction to Enthalpy 0.287609 Eh
Thermal correction to Gibbs Free Energy 0.208916 Eh
Sum of electronic and zero-point Energies -2370.498837 Eh
Sum of electronic and thermal Energies -2370.475841 Eh
Sum of electronic and thermal Enthalpies -2370.474896 Eh
Sum of electronic and thermal Free Energies -2370.553590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2095 3.7326 0.5655 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4309 -169.1788 -147.1421 11.9636 -2.0774 0.8519

JOB |

Energies

Energy Value Units
SCF Done: -2370.76250525 Eh

Energy Value Units
HF -2370.7625052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2095 3.7326 0.5655 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4309 -169.1788 -147.1421 11.9636 -2.0774 0.8519

JOB |

Energies

Energy Value Units
SCF Done: -2370.76250525 Eh

Energy Value Units
HF -2370.7625052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2095 3.7326 0.5655 4.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4309 -169.1788 -147.1421 11.9636 -2.0774 0.8519

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.84846358 Eh

Energy Value Units
HF -2370.8484636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2234 3.6698 0.3573 4.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5241 -168.8036 -146.9647 11.5302 -2.0054 1.2751

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