GENERAL INFO

Title: Triflumuron_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344222
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O3
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: -1672.99925432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5792 -2.8350 0.6212 9.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3972 -141.8630 -151.0802 -4.5650 3.2026 -3.7589

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Energies

Energy Value Units
SCF Done: -1672.99925432 Eh
Zero-point correction 0.233632 Eh
Thermal correction to Energy 0.254197 Eh
Thermal correction to Enthalpy 0.255141 Eh
Thermal correction to Gibbs Free Energy 0.179979 Eh
Sum of electronic and zero-point Energies -1672.765623 Eh
Sum of electronic and thermal Energies -1672.745058 Eh
Sum of electronic and thermal Enthalpies -1672.744114 Eh
Sum of electronic and thermal Free Energies -1672.819276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5792 -2.8350 0.6212 9.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3972 -141.8630 -151.0802 -4.5650 3.2026 -3.7589

JOB |

Energies

Energy Value Units
SCF Done: -1672.99925432 Eh

Energy Value Units
HF -1672.9992543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5792 -2.8350 0.6212 9.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3972 -141.8630 -151.0802 -4.5650 3.2026 -3.7589

JOB |

Energies

Energy Value Units
SCF Done: -1672.99925432 Eh

Energy Value Units
HF -1672.9992543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5792 -2.8350 0.6212 9.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3972 -141.8630 -151.0802 -4.5650 3.2026 -3.7589

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1673.08866061 Eh

Energy Value Units
HF -1673.0886606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4138 -2.8141 0.5865 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0981 -141.4102 -150.1638 -4.4080 2.9402 -3.8258

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