GENERAL INFO

Title: bromacil_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403217
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: -3185.15075318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7959 5.3510 0.5774 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2414 -98.2688 -96.4226 -18.8579 0.0365 0.6615

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Energies

Energy Value Units
SCF Done: -3185.15075318 Eh
Zero-point correction 0.216149 Eh
Thermal correction to Energy 0.230964 Eh
Thermal correction to Enthalpy 0.231909 Eh
Thermal correction to Gibbs Free Energy 0.173238 Eh
Sum of electronic and zero-point Energies -3184.934604 Eh
Sum of electronic and thermal Energies -3184.919789 Eh
Sum of electronic and thermal Enthalpies -3184.918845 Eh
Sum of electronic and thermal Free Energies -3184.977515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7959 5.3510 0.5774 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2414 -98.2688 -96.4226 -18.8579 0.0365 0.6615

JOB |

Energies

Energy Value Units
SCF Done: -3185.15075318 Eh

Energy Value Units
HF -3185.1507532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7959 5.3510 0.5774 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2414 -98.2688 -96.4226 -18.8579 0.0365 0.6615

JOB |

Energies

Energy Value Units
SCF Done: -3185.15075318 Eh

Energy Value Units
HF -3185.1507532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7959 5.3510 0.5774 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2414 -98.2688 -96.4226 -18.8579 0.0365 0.6615

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3185.19481690 Eh

Energy Value Units
HF -3185.1948169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7038 5.3420 0.5628 6.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4497 -98.0289 -96.0972 -18.8158 0.0905 0.6308

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