GENERAL INFO

Title: Triflumuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344223
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: -1672.99926262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3729 2.7268 0.3140 8.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8938 -143.0417 -148.4785 -8.5852 -11.0592 3.2941

JOB |

Energies

Energy Value Units
SCF Done: -1672.99926262 Eh
Zero-point correction 0.233629 Eh
Thermal correction to Energy 0.254246 Eh
Thermal correction to Enthalpy 0.255190 Eh
Thermal correction to Gibbs Free Energy 0.179032 Eh
Sum of electronic and zero-point Energies -1672.765633 Eh
Sum of electronic and thermal Energies -1672.745017 Eh
Sum of electronic and thermal Enthalpies -1672.744073 Eh
Sum of electronic and thermal Free Energies -1672.820230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3729 2.7268 0.3140 8.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8938 -143.0417 -148.4785 -8.5852 -11.0592 3.2941

JOB |

Energies

Energy Value Units
SCF Done: -1672.99926262 Eh

Energy Value Units
HF -1672.9992626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3729 2.7268 0.3140 8.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8938 -143.0417 -148.4785 -8.5852 -11.0592 3.2941

JOB |

Energies

Energy Value Units
SCF Done: -1672.99926262 Eh

Energy Value Units
HF -1672.9992626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3729 2.7268 0.3140 8.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8938 -143.0417 -148.4785 -8.5852 -11.0592 3.2941

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.08867454 Eh

Energy Value Units
HF -1673.0886745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2145 2.6962 0.2634 8.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5252 -142.5668 -147.5983 -8.5272 -10.9363 3.3764

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