GENERAL INFO

Title: bromacil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403215
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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: -3185.14933376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 5.4983 -0.6561 6.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9327 -98.6470 -95.7284 -19.3352 1.8249 -0.5893

JOB |

Energies

Energy Value Units
SCF Done: -3185.14933376 Eh
Zero-point correction 0.216096 Eh
Thermal correction to Energy 0.231002 Eh
Thermal correction to Enthalpy 0.231946 Eh
Thermal correction to Gibbs Free Energy 0.172777 Eh
Sum of electronic and zero-point Energies -3184.933238 Eh
Sum of electronic and thermal Energies -3184.918332 Eh
Sum of electronic and thermal Enthalpies -3184.917388 Eh
Sum of electronic and thermal Free Energies -3184.976557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 5.4983 -0.6561 6.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9327 -98.6470 -95.7284 -19.3352 1.8249 -0.5893

JOB |

Energies

Energy Value Units
SCF Done: -3185.14933376 Eh

Energy Value Units
HF -3185.1493338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 5.4983 -0.6561 6.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9327 -98.6470 -95.7284 -19.3352 1.8249 -0.5893

JOB |

Energies

Energy Value Units
SCF Done: -3185.14933376 Eh

Energy Value Units
HF -3185.1493338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 5.4983 -0.6561 6.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9327 -98.6470 -95.7284 -19.3352 1.8249 -0.5893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3185.19348982 Eh

Energy Value Units
HF -3185.1934898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6819 5.4792 -0.6489 6.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2874 -98.4149 -95.3551 -19.2717 1.7839 -0.5824

Report data Creative Commons License
This HTML file Creative Commons License