GENERAL INFO

Title: bromacil_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245577
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

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Energies

Energy Value Units
SCF Done: -3185.15524140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8448 0.6354 5.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1446 -98.1741 -96.5949 -18.0123 -0.3697 0.4803

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Energies

Energy Value Units
SCF Done: -3185.15524140 Eh
Zero-point correction 0.216380 Eh
Thermal correction to Energy 0.231175 Eh
Thermal correction to Enthalpy 0.232119 Eh
Thermal correction to Gibbs Free Energy 0.173487 Eh
Sum of electronic and zero-point Energies -3184.938861 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 -3184.981754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8448 0.6354 5.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1446 -98.1741 -96.5949 -18.0123 -0.3697 0.4803

JOB |

Energies

Energy Value Units
SCF Done: -3185.15524140 Eh

Energy Value Units
HF -3185.1552414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8448 0.6354 5.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1446 -98.1741 -96.5949 -18.0123 -0.3697 0.4803

JOB |

Energies

Energy Value Units
SCF Done: -3185.15524140 Eh

Energy Value Units
HF -3185.1552414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 4.8448 0.6354 5.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1446 -98.1741 -96.5949 -18.0123 -0.3697 0.4803

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3185.19947284 Eh

Energy Value Units
HF -3185.1994728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5278 4.8263 0.6236 5.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3567 -97.9204 -96.2741 -17.9555 -0.3142 0.4582

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