GENERAL INFO

Title: bromacil_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403221
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -3185.15524152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8453 0.6391 5.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1437 -98.1730 -96.5977 -18.0128 -0.3630 0.4774

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Energies

Energy Value Units
SCF Done: -3185.15524152 Eh
Zero-point correction 0.216377 Eh
Thermal correction to Energy 0.231176 Eh
Thermal correction to Enthalpy 0.232120 Eh
Thermal correction to Gibbs Free Energy 0.173473 Eh
Sum of electronic and zero-point Energies -3184.938864 Eh
Sum of electronic and thermal Energies -3184.924066 Eh
Sum of electronic and thermal Enthalpies -3184.923122 Eh
Sum of electronic and thermal Free Energies -3184.981769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8453 0.6391 5.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1437 -98.1730 -96.5977 -18.0128 -0.3630 0.4774

JOB |

Energies

Energy Value Units
SCF Done: -3185.15524152 Eh

Energy Value Units
HF -3185.1552415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8453 0.6391 5.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1437 -98.1730 -96.5977 -18.0128 -0.3630 0.4774

JOB |

Energies

Energy Value Units
SCF Done: -3185.15524152 Eh

Energy Value Units
HF -3185.1552415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8453 0.6391 5.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1437 -98.1730 -96.5977 -18.0128 -0.3630 0.4774

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3185.19947368 Eh

Energy Value Units
HF -3185.1994737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5279 4.8267 0.6274 5.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3558 -97.9194 -96.2769 -17.9561 -0.3076 0.4556

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