GENERAL INFO

Title: Triflumuron_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344216
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1672.99175078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5225 -2.9546 0.2931 9.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9114 -142.0087 -149.7990 8.0530 -12.1118 -4.0509

JOB |

Energies

Energy Value Units
SCF Done: -1672.99175078 Eh
Zero-point correction 0.233407 Eh
Thermal correction to Energy 0.254011 Eh
Thermal correction to Enthalpy 0.254955 Eh
Thermal correction to Gibbs Free Energy 0.179209 Eh
Sum of electronic and zero-point Energies -1672.758343 Eh
Sum of electronic and thermal Energies -1672.737740 Eh
Sum of electronic and thermal Enthalpies -1672.736796 Eh
Sum of electronic and thermal Free Energies -1672.812542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5225 -2.9546 0.2931 9.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9114 -142.0087 -149.7990 8.0530 -12.1118 -4.0509

JOB |

Energies

Energy Value Units
SCF Done: -1672.99175078 Eh

Energy Value Units
HF -1672.9917508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5225 -2.9546 0.2931 9.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9114 -142.0087 -149.7990 8.0530 -12.1118 -4.0509

JOB |

Energies

Energy Value Units
SCF Done: -1672.99175078 Eh

Energy Value Units
HF -1672.9917508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5225 -2.9546 0.2931 9.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9114 -142.0087 -149.7990 8.0530 -12.1118 -4.0509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.08078892 Eh

Energy Value Units
HF -1673.0807889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3699 -2.9258 0.2454 8.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5161 -141.5752 -148.8871 8.0067 -12.0410 -4.1153

Report data Creative Commons License
This HTML file Creative Commons License