GENERAL INFO

Title: bromacil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403218
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: -3185.15095682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2052 5.6722 0.9580 6.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7219 -95.6805 -96.3385 19.0391 0.8763 0.8394

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Energies

Energy Value Units
SCF Done: -3185.15095682 Eh
Zero-point correction 0.215907 Eh
Thermal correction to Energy 0.230898 Eh
Thermal correction to Enthalpy 0.231842 Eh
Thermal correction to Gibbs Free Energy 0.172202 Eh
Sum of electronic and zero-point Energies -3184.935050 Eh
Sum of electronic and thermal Energies -3184.920059 Eh
Sum of electronic and thermal Enthalpies -3184.919115 Eh
Sum of electronic and thermal Free Energies -3184.978755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2052 5.6722 0.9580 6.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7219 -95.6805 -96.3385 19.0391 0.8763 0.8394

JOB |

Energies

Energy Value Units
SCF Done: -3185.15095682 Eh

Energy Value Units
HF -3185.1509568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2052 5.6722 0.9580 6.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7219 -95.6805 -96.3385 19.0391 0.8763 0.8394

JOB |

Energies

Energy Value Units
SCF Done: -3185.15095682 Eh

Energy Value Units
HF -3185.1509568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2052 5.6722 0.9580 6.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7219 -95.6805 -96.3385 19.0391 0.8763 0.8394

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3185.19505847 Eh

Energy Value Units
HF -3185.1950585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1224 5.6426 0.9433 6.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9686 -95.4140 -96.0130 18.9800 0.8150 0.8229

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