GENERAL INFO

Title: bromobutide_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379875
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22BrNO
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: -3289.26403856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 4.6025 -4.5867 6.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9148 -117.6269 -124.0177 3.8700 -2.1630 -2.7543

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Energies

Energy Value Units
SCF Done: -3289.26403856 Eh
Zero-point correction 0.341903 Eh
Thermal correction to Energy 0.361316 Eh
Thermal correction to Enthalpy 0.362261 Eh
Thermal correction to Gibbs Free Energy 0.293418 Eh
Sum of electronic and zero-point Energies -3288.922136 Eh
Sum of electronic and thermal Energies -3288.902722 Eh
Sum of electronic and thermal Enthalpies -3288.901778 Eh
Sum of electronic and thermal Free Energies -3288.970620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 4.6025 -4.5867 6.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9148 -117.6269 -124.0177 3.8700 -2.1630 -2.7543

JOB |

Energies

Energy Value Units
SCF Done: -3289.26403856 Eh

Energy Value Units
HF -3289.2640386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 4.6025 -4.5867 6.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9148 -117.6269 -124.0177 3.8700 -2.1630 -2.7543

JOB |

Energies

Energy Value Units
SCF Done: -3289.26403856 Eh

Energy Value Units
HF -3289.2640386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 4.6025 -4.5867 6.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9148 -117.6269 -124.0177 3.8700 -2.1630 -2.7543

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3289.31217046 Eh

Energy Value Units
HF -3289.3121705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1938 4.5717 -4.5436 6.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9108 -117.8202 -123.7844 3.8443 -2.0233 -2.8695

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