GENERAL INFO

Title: triclopyricarb_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233565
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2370.76888982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3776 1.7969 1.3231 6.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6613 -157.8345 -148.6840 -12.6597 -1.3956 1.8160

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Energies

Energy Value Units
SCF Done: -2370.76888982 Eh
Zero-point correction 0.263764 Eh
Thermal correction to Energy 0.286777 Eh
Thermal correction to Enthalpy 0.287721 Eh
Thermal correction to Gibbs Free Energy 0.209670 Eh
Sum of electronic and zero-point Energies -2370.505126 Eh
Sum of electronic and thermal Energies -2370.482113 Eh
Sum of electronic and thermal Enthalpies -2370.481169 Eh
Sum of electronic and thermal Free Energies -2370.559220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3776 1.7969 1.3231 6.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6613 -157.8345 -148.6840 -12.6597 -1.3956 1.8160

JOB |

Energies

Energy Value Units
SCF Done: -2370.76888982 Eh

Energy Value Units
HF -2370.7688898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3776 1.7969 1.3231 6.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6613 -157.8345 -148.6840 -12.6597 -1.3956 1.8160

JOB |

Energies

Energy Value Units
SCF Done: -2370.76888982 Eh

Energy Value Units
HF -2370.7688898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3776 1.7969 1.3231 6.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6613 -157.8345 -148.6840 -12.6597 -1.3956 1.8160

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.85510414 Eh

Energy Value Units
HF -2370.8551041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3486 1.8107 1.1190 6.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8509 -157.3497 -148.5550 -12.3026 -1.1361 1.8380

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