GENERAL INFO

Title: Bromopropylate_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352361
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16Br2O3
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: -6031.73168327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 3.2617 -2.8579 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0272 -146.0882 -155.0745 5.2990 -2.5637 -9.5044

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Energies

Energy Value Units
SCF Done: -6031.73168327 Eh
Zero-point correction 0.290647 Eh
Thermal correction to Energy 0.312253 Eh
Thermal correction to Enthalpy 0.313197 Eh
Thermal correction to Gibbs Free Energy 0.236322 Eh
Sum of electronic and zero-point Energies -6031.441036 Eh
Sum of electronic and thermal Energies -6031.419430 Eh
Sum of electronic and thermal Enthalpies -6031.418486 Eh
Sum of electronic and thermal Free Energies -6031.495361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 3.2617 -2.8579 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0272 -146.0882 -155.0745 5.2990 -2.5637 -9.5044

JOB |

Energies

Energy Value Units
SCF Done: -6031.73168327 Eh

Energy Value Units
HF -6031.7316833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 3.2617 -2.8579 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0272 -146.0882 -155.0745 5.2990 -2.5637 -9.5044

JOB |

Energies

Energy Value Units
SCF Done: -6031.73168327 Eh

Energy Value Units
HF -6031.7316833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 3.2617 -2.8579 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0272 -146.0882 -155.0745 5.2990 -2.5637 -9.5044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6031.79750806 Eh

Energy Value Units
HF -6031.7975081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 3.1868 -2.7766 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4336 -146.2500 -154.6439 5.1772 -2.4105 -9.6576

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