GENERAL INFO

Title: Triflumuron_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344221
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

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Energies

Energy Value Units
SCF Done: -1672.99925450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5936 -2.8355 0.5785 9.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3789 -142.1890 -150.7025 4.1313 -3.3519 -3.3724

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Energies

Energy Value Units
SCF Done: -1672.99925450 Eh
Zero-point correction 0.233628 Eh
Thermal correction to Energy 0.254221 Eh
Thermal correction to Enthalpy 0.255165 Eh
Thermal correction to Gibbs Free Energy 0.179754 Eh
Sum of electronic and zero-point Energies -1672.765626 Eh
Sum of electronic and thermal Energies -1672.745034 Eh
Sum of electronic and thermal Enthalpies -1672.744090 Eh
Sum of electronic and thermal Free Energies -1672.819501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5936 -2.8355 0.5785 9.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3789 -142.1890 -150.7025 4.1313 -3.3519 -3.3724

JOB |

Energies

Energy Value Units
SCF Done: -1672.99925450 Eh

Energy Value Units
HF -1672.9992545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5936 -2.8355 0.5785 9.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3789 -142.1890 -150.7025 4.1313 -3.3519 -3.3724

JOB |

Energies

Energy Value Units
SCF Done: -1672.99925450 Eh

Energy Value Units
HF -1672.9992545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5936 -2.8355 0.5785 9.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3789 -142.1890 -150.7025 4.1313 -3.3519 -3.3724

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1673.08866517 Eh

Energy Value Units
HF -1673.0886652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4271 -2.8146 0.5432 8.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0781 -141.7141 -149.8096 3.9672 -3.0992 -3.4537

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