GENERAL INFO

Title: metobromuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403110
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11BrN2O2
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: -3183.85302181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2174 4.8778 0.6023 7.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5702 -92.7395 -97.7657 10.8057 3.5139 -0.2883

JOB |

Energies

Energy Value Units
SCF Done: -3183.85302181 Eh
Zero-point correction 0.193432 Eh
Thermal correction to Energy 0.207602 Eh
Thermal correction to Enthalpy 0.208546 Eh
Thermal correction to Gibbs Free Energy 0.150177 Eh
Sum of electronic and zero-point Energies -3183.659589 Eh
Sum of electronic and thermal Energies -3183.645420 Eh
Sum of electronic and thermal Enthalpies -3183.644476 Eh
Sum of electronic and thermal Free Energies -3183.702844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2174 4.8778 0.6023 7.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5702 -92.7395 -97.7657 10.8057 3.5138 -0.2883

JOB |

Energies

Energy Value Units
SCF Done: -3183.85302181 Eh

Energy Value Units
HF -3183.8530218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2174 4.8778 0.6023 7.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5702 -92.7395 -97.7657 10.8057 3.5139 -0.2883

JOB |

Energies

Energy Value Units
SCF Done: -3183.85302181 Eh

Energy Value Units
HF -3183.8530218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2174 4.8778 0.6023 7.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5702 -92.7395 -97.7657 10.8057 3.5139 -0.2883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3183.89840722 Eh

Energy Value Units
HF -3183.8984072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2528 4.8653 0.5297 7.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1740 -92.7190 -97.3384 10.8737 3.2301 -0.3503

Report data Creative Commons License
This HTML file Creative Commons License