GENERAL INFO

Title: bromacil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245574
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: -3185.15095906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2129 5.6628 0.9863 6.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6897 -95.7078 -96.3188 19.0339 1.0850 0.7857

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Energies

Energy Value Units
SCF Done: -3185.15095906 Eh
Zero-point correction 0.215820 Eh
Thermal correction to Energy 0.230868 Eh
Thermal correction to Enthalpy 0.231812 Eh
Thermal correction to Gibbs Free Energy 0.171783 Eh
Sum of electronic and zero-point Energies -3184.935139 Eh
Sum of electronic and thermal Energies -3184.920091 Eh
Sum of electronic and thermal Enthalpies -3184.919147 Eh
Sum of electronic and thermal Free Energies -3184.979177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2129 5.6628 0.9863 6.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6897 -95.7078 -96.3188 19.0339 1.0850 0.7857

JOB |

Energies

Energy Value Units
SCF Done: -3185.15095906 Eh

Energy Value Units
HF -3185.1509591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2129 5.6628 0.9863 6.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6897 -95.7078 -96.3188 19.0339 1.0850 0.7857

JOB |

Energies

Energy Value Units
SCF Done: -3185.15095906 Eh

Energy Value Units
HF -3185.1509591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2129 5.6628 0.9863 6.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6897 -95.7078 -96.3188 19.0339 1.0850 0.7857

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3185.19506163 Eh

Energy Value Units
HF -3185.1950616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1300 5.6335 0.9706 6.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9372 -95.4407 -95.9934 18.9770 1.0193 0.7688

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