GENERAL INFO

Title: bromobutide_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379874
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: -3289.26451349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 0.1967 5.8770 6.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372

JOB |

Energies

Energy Value Units
SCF Done: -3289.26451349 Eh
Zero-point correction 0.342191 Eh
Thermal correction to Energy 0.361497 Eh
Thermal correction to Enthalpy 0.362441 Eh
Thermal correction to Gibbs Free Energy 0.294147 Eh
Sum of electronic and zero-point Energies -3288.922322 Eh
Sum of electronic and thermal Energies -3288.903017 Eh
Sum of electronic and thermal Enthalpies -3288.902072 Eh
Sum of electronic and thermal Free Energies -3288.970366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 0.1967 5.8770 6.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372

JOB |

Energies

Energy Value Units
SCF Done: -3289.26451349 Eh

Energy Value Units
HF -3289.2645135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 0.1967 5.8770 6.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372

JOB |

Energies

Energy Value Units
SCF Done: -3289.26451349 Eh

Energy Value Units
HF -3289.2645135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 0.1967 5.8770 6.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.31262097 Eh

Energy Value Units
HF -3289.312621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6962 0.1942 5.8300 6.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6839 -115.5340 -122.2907 -6.6070 -5.0184 -0.8350

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