GENERAL INFO

Title: Bromopropylate_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352360
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: -6031.73168333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4179 3.2638 -2.8589 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0294 -146.0788 -155.0822 -5.2932 2.5692 -9.5003

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Energies

Energy Value Units
SCF Done: -6031.73168333 Eh
Zero-point correction 0.290649 Eh
Thermal correction to Energy 0.312254 Eh
Thermal correction to Enthalpy 0.313198 Eh
Thermal correction to Gibbs Free Energy 0.236327 Eh
Sum of electronic and zero-point Energies -6031.441035 Eh
Sum of electronic and thermal Energies -6031.419429 Eh
Sum of electronic and thermal Enthalpies -6031.418485 Eh
Sum of electronic and thermal Free Energies -6031.495356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4179 3.2638 -2.8589 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0294 -146.0788 -155.0822 -5.2932 2.5692 -9.5003

JOB |

Energies

Energy Value Units
SCF Done: -6031.73168333 Eh

Energy Value Units
HF -6031.7316833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4179 3.2638 -2.8589 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0294 -146.0788 -155.0822 -5.2932 2.5692 -9.5003

JOB |

Energies

Energy Value Units
SCF Done: -6031.73168333 Eh

Energy Value Units
HF -6031.7316833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4179 3.2638 -2.8589 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0294 -146.0788 -155.0822 -5.2932 2.5692 -9.5003

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6031.79750832 Eh

Energy Value Units
HF -6031.7975083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3407 3.1888 -2.7776 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4361 -146.2406 -154.6514 -5.1715 2.4158 -9.6538

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