GENERAL INFO

Title: Bromopropylate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352356
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: -6031.72147207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 3.1089 -3.0831 4.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1502 -146.6270 -154.7647 -5.7633 3.0102 -10.5739

JOB |

Energies

Energy Value Units
SCF Done: -6031.72147207 Eh
Zero-point correction 0.290563 Eh
Thermal correction to Energy 0.312189 Eh
Thermal correction to Enthalpy 0.313133 Eh
Thermal correction to Gibbs Free Energy 0.235917 Eh
Sum of electronic and zero-point Energies -6031.430909 Eh
Sum of electronic and thermal Energies -6031.409283 Eh
Sum of electronic and thermal Enthalpies -6031.408339 Eh
Sum of electronic and thermal Free Energies -6031.485556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 3.1089 -3.0831 4.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1502 -146.6270 -154.7647 -5.7633 3.0102 -10.5739

JOB |

Energies

Energy Value Units
SCF Done: -6031.72147207 Eh

Energy Value Units
HF -6031.7214721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 3.1089 -3.0831 4.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1502 -146.6270 -154.7647 -5.7633 3.0102 -10.5739

JOB |

Energies

Energy Value Units
SCF Done: -6031.72147207 Eh

Energy Value Units
HF -6031.7214721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 3.1089 -3.0831 4.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1502 -146.6270 -154.7647 -5.7633 3.0102 -10.5739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6031.78694026 Eh

Energy Value Units
HF -6031.7869403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4895 3.0357 -3.0064 4.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5916 -146.8238 -154.3476 -5.6704 2.8571 -10.7148

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