GENERAL INFO

Title: bromobutide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379878
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: -3289.26524905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 2.4317 3.7454 4.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7427 -119.7221 -127.6787 3.4934 -2.5386 4.2850

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Energies

Energy Value Units
SCF Done: -3289.26524905 Eh
Zero-point correction 0.342014 Eh
Thermal correction to Energy 0.361406 Eh
Thermal correction to Enthalpy 0.362351 Eh
Thermal correction to Gibbs Free Energy 0.293340 Eh
Sum of electronic and zero-point Energies -3288.923235 Eh
Sum of electronic and thermal Energies -3288.903843 Eh
Sum of electronic and thermal Enthalpies -3288.902899 Eh
Sum of electronic and thermal Free Energies -3288.971909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 2.4317 3.7454 4.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7427 -119.7221 -127.6787 3.4934 -2.5386 4.2850

JOB |

Energies

Energy Value Units
SCF Done: -3289.26524905 Eh

Energy Value Units
HF -3289.265249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 2.4317 3.7454 4.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7427 -119.7221 -127.6787 3.4934 -2.5386 4.2850

JOB |

Energies

Energy Value Units
SCF Done: -3289.26524905 Eh

Energy Value Units
HF -3289.265249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 2.4317 3.7454 4.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7427 -119.7221 -127.6787 3.4934 -2.5386 4.2850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.31331041 Eh

Energy Value Units
HF -3289.3133104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4209 2.4189 3.7104 4.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7491 -119.8352 -127.3749 3.4575 -2.5934 4.3061

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