GENERAL INFO

Title: triclopyricarb_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423716
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: -2370.76310227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3473 -2.8904 0.2321 4.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5128 -152.1160 -157.1690 -8.4384 -12.0907 -11.2366

JOB |

Energies

Energy Value Units
SCF Done: -2370.76310227 Eh
Zero-point correction 0.263793 Eh
Thermal correction to Energy 0.286705 Eh
Thermal correction to Enthalpy 0.287649 Eh
Thermal correction to Gibbs Free Energy 0.209907 Eh
Sum of electronic and zero-point Energies -2370.499309 Eh
Sum of electronic and thermal Energies -2370.476397 Eh
Sum of electronic and thermal Enthalpies -2370.475453 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
3.3473 -2.8904 0.2321 4.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5128 -152.1160 -157.1690 -8.4384 -12.0907 -11.2366

JOB |

Energies

Energy Value Units
SCF Done: -2370.76310227 Eh

Energy Value Units
HF -2370.7631023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3473 -2.8904 0.2321 4.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5128 -152.1160 -157.1690 -8.4384 -12.0907 -11.2366

JOB |

Energies

Energy Value Units
SCF Done: -2370.76310227 Eh

Energy Value Units
HF -2370.7631023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3473 -2.8904 0.2321 4.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5128 -152.1160 -157.1690 -8.4384 -12.0907 -11.2366

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.84863883 Eh

Energy Value Units
HF -2370.8486388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 -2.8670 0.0112 4.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9207 -151.5135 -156.9295 -8.2497 -11.7902 -11.1085

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