GENERAL INFO

Title: Bromopropylate_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352355
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16Br2O3
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: -6031.72082499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 3.2485 -2.9447 4.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8078 -148.1139 -153.8092 -4.6951 -2.1899 -13.2518

JOB |

Energies

Energy Value Units
SCF Done: -6031.72082499 Eh
Zero-point correction 0.290366 Eh
Thermal correction to Energy 0.312144 Eh
Thermal correction to Enthalpy 0.313088 Eh
Thermal correction to Gibbs Free Energy 0.235601 Eh
Sum of electronic and zero-point Energies -6031.430459 Eh
Sum of electronic and thermal Energies -6031.408681 Eh
Sum of electronic and thermal Enthalpies -6031.407737 Eh
Sum of electronic and thermal Free Energies -6031.485224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 3.2485 -2.9447 4.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8078 -148.1139 -153.8092 -4.6951 -2.1899 -13.2518

JOB |

Energies

Energy Value Units
SCF Done: -6031.72082499 Eh

Energy Value Units
HF -6031.720825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 3.2485 -2.9447 4.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8078 -148.1139 -153.8092 -4.6951 -2.1899 -13.2518

JOB |

Energies

Energy Value Units
SCF Done: -6031.72082499 Eh

Energy Value Units
HF -6031.720825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 3.2485 -2.9447 4.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8078 -148.1139 -153.8092 -4.6951 -2.1899 -13.2518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6031.78619718 Eh

Energy Value Units
HF -6031.7861972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 3.1704 -2.8732 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1922 -148.3788 -153.4172 -4.6755 -2.0959 -13.3132

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