GENERAL INFO

Title: bromobutide_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379876
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: -3289.26403811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1926 4.6042 -4.5857 6.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9161 -117.6241 -124.0128 3.8730 -2.1593 -2.7594

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Energies

Energy Value Units
SCF Done: -3289.26403811 Eh
Zero-point correction 0.341899 Eh
Thermal correction to Energy 0.361312 Eh
Thermal correction to Enthalpy 0.362256 Eh
Thermal correction to Gibbs Free Energy 0.293420 Eh
Sum of electronic and zero-point Energies -3288.922139 Eh
Sum of electronic and thermal Energies -3288.902726 Eh
Sum of electronic and thermal Enthalpies -3288.901782 Eh
Sum of electronic and thermal Free Energies -3288.970618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1926 4.6042 -4.5857 6.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9161 -117.6241 -124.0128 3.8730 -2.1593 -2.7594

JOB |

Energies

Energy Value Units
SCF Done: -3289.26403811 Eh

Energy Value Units
HF -3289.2640381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1926 4.6042 -4.5857 6.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9161 -117.6241 -124.0128 3.8730 -2.1593 -2.7594

JOB |

Energies

Energy Value Units
SCF Done: -3289.26403811 Eh

Energy Value Units
HF -3289.2640381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1926 4.6042 -4.5857 6.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9161 -117.6241 -124.0128 3.8730 -2.1593 -2.7594

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3289.31216869 Eh

Energy Value Units
HF -3289.3121687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 4.5734 -4.5427 6.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9120 -117.8176 -123.7797 3.8474 -2.0196 -2.8745

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