GENERAL INFO

Title: metobromuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403109
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3183.84781745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3262 5.3556 0.7646 7.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0803 -93.1446 -97.4039 11.6602 3.6519 -0.8802

JOB |

Energies

Energy Value Units
SCF Done: -3183.84781745 Eh
Zero-point correction 0.193263 Eh
Thermal correction to Energy 0.207462 Eh
Thermal correction to Enthalpy 0.208406 Eh
Thermal correction to Gibbs Free Energy 0.149617 Eh
Sum of electronic and zero-point Energies -3183.654555 Eh
Sum of electronic and thermal Energies -3183.640356 Eh
Sum of electronic and thermal Enthalpies -3183.639411 Eh
Sum of electronic and thermal Free Energies -3183.698201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3261 5.3556 0.7645 7.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0802 -93.1446 -97.4039 11.6602 3.6519 -0.8802

JOB |

Energies

Energy Value Units
SCF Done: -3183.84781745 Eh

Energy Value Units
HF -3183.8478174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3261 5.3556 0.7646 7.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0803 -93.1446 -97.4039 11.6602 3.6519 -0.8802

JOB |

Energies

Energy Value Units
SCF Done: -3183.84781745 Eh

Energy Value Units
HF -3183.8478174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3261 5.3556 0.7646 7.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0803 -93.1446 -97.4039 11.6602 3.6519 -0.8802

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3183.89291801 Eh

Energy Value Units
HF -3183.892918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3626 5.3595 0.6938 7.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7254 -93.1055 -96.9995 11.7496 3.3701 -0.9390

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