GENERAL INFO

Title: Bromopropylate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352363
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: -6031.73155070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 3.2600 -2.8987 4.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4210 -146.7334 -154.6278 -6.9756 3.3028 -9.6068

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Energies

Energy Value Units
SCF Done: -6031.73155070 Eh
Zero-point correction 0.290631 Eh
Thermal correction to Energy 0.312252 Eh
Thermal correction to Enthalpy 0.313196 Eh
Thermal correction to Gibbs Free Energy 0.236553 Eh
Sum of electronic and zero-point Energies -6031.440920 Eh
Sum of electronic and thermal Energies -6031.419299 Eh
Sum of electronic and thermal Enthalpies -6031.418355 Eh
Sum of electronic and thermal Free Energies -6031.494998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 3.2600 -2.8987 4.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4210 -146.7334 -154.6279 -6.9756 3.3028 -9.6068

JOB |

Energies

Energy Value Units
SCF Done: -6031.73155070 Eh

Energy Value Units
HF -6031.7315507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 3.2600 -2.8987 4.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4210 -146.7334 -154.6278 -6.9756 3.3028 -9.6068

JOB |

Energies

Energy Value Units
SCF Done: -6031.73155070 Eh

Energy Value Units
HF -6031.7315507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 3.2600 -2.8987 4.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4210 -146.7334 -154.6278 -6.9756 3.3028 -9.6068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6031.79733900 Eh

Energy Value Units
HF -6031.797339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 3.1831 -2.8206 4.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8398 -146.9215 -154.1907 -6.7711 3.1491 -9.7655

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