GENERAL INFO

Title: Bromopropylate_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352362
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

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Energies

Energy Value Units
SCF Done: -6031.73119693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 3.1086 -2.7402 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622

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Energies

Energy Value Units
SCF Done: -6031.73119693 Eh
Zero-point correction 0.290297 Eh
Thermal correction to Energy 0.312167 Eh
Thermal correction to Enthalpy 0.313111 Eh
Thermal correction to Gibbs Free Energy 0.234606 Eh
Sum of electronic and zero-point Energies -6031.440900 Eh
Sum of electronic and thermal Energies -6031.419030 Eh
Sum of electronic and thermal Enthalpies -6031.418086 Eh
Sum of electronic and thermal Free Energies -6031.496591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 3.1086 -2.7402 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622

JOB |

Energies

Energy Value Units
SCF Done: -6031.73119693 Eh

Energy Value Units
HF -6031.7311969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 3.1086 -2.7402 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622

JOB |

Energies

Energy Value Units
SCF Done: -6031.73119693 Eh

Energy Value Units
HF -6031.7311969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 3.1086 -2.7402 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6031.79689685 Eh

Energy Value Units
HF -6031.7968969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1410 3.0329 -2.6680 4.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6529 -148.8428 -153.2524 -4.0006 -1.8384 -12.7105

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