GENERAL INFO

Title: bromobutide_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379871
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3289.25637792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 5.1219 -5.3435 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9660 -116.8495 -123.6978 4.2152 -2.1238 -3.0472

JOB |

Energies

Energy Value Units
SCF Done: -3289.25637792 Eh
Zero-point correction 0.341753 Eh
Thermal correction to Energy 0.361228 Eh
Thermal correction to Enthalpy 0.362172 Eh
Thermal correction to Gibbs Free Energy 0.292800 Eh
Sum of electronic and zero-point Energies -3288.914625 Eh
Sum of electronic and thermal Energies -3288.895150 Eh
Sum of electronic and thermal Enthalpies -3288.894205 Eh
Sum of electronic and thermal Free Energies -3288.963578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 5.1219 -5.3435 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9660 -116.8495 -123.6978 4.2152 -2.1238 -3.0472

JOB |

Energies

Energy Value Units
SCF Done: -3289.25637792 Eh

Energy Value Units
HF -3289.2563779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 5.1219 -5.3435 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9660 -116.8495 -123.6978 4.2152 -2.1238 -3.0472

JOB |

Energies

Energy Value Units
SCF Done: -3289.25637792 Eh

Energy Value Units
HF -3289.2563779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 5.1219 -5.3435 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9660 -116.8495 -123.6978 4.2152 -2.1238 -3.0472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3289.30428686 Eh

Energy Value Units
HF -3289.3042869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2947 5.0929 -5.3087 7.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9216 -117.0371 -123.4692 4.1971 -1.9862 -3.1462

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