GENERAL INFO

Title: bromacil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403216
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: -3185.15075317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 5.3518 0.5777 6.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2416 -98.2679 -96.4228 -18.8575 0.0393 0.6619

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Energies

Energy Value Units
SCF Done: -3185.15075317 Eh
Zero-point correction 0.216150 Eh
Thermal correction to Energy 0.230965 Eh
Thermal correction to Enthalpy 0.231909 Eh
Thermal correction to Gibbs Free Energy 0.173239 Eh
Sum of electronic and zero-point Energies -3184.934603 Eh
Sum of electronic and thermal Energies -3184.919788 Eh
Sum of electronic and thermal Enthalpies -3184.918844 Eh
Sum of electronic and thermal Free Energies -3184.977514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 5.3518 0.5777 6.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2416 -98.2679 -96.4228 -18.8575 0.0393 0.6619

JOB |

Energies

Energy Value Units
SCF Done: -3185.15075317 Eh

Energy Value Units
HF -3185.1507532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 5.3518 0.5777 6.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2416 -98.2679 -96.4228 -18.8575 0.0393 0.6619

JOB |

Energies

Energy Value Units
SCF Done: -3185.15075317 Eh

Energy Value Units
HF -3185.1507532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 5.3518 0.5777 6.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2416 -98.2679 -96.4228 -18.8575 0.0393 0.6619

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3185.19481691 Eh

Energy Value Units
HF -3185.1948169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7036 5.3427 0.5631 6.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4499 -98.0280 -96.0974 -18.8154 0.0932 0.6312

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