GENERAL INFO

Title: Bromopropylate_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352367
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

JOB |

Energies

Energy Value Units
SCF Done: -6031.70791262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 2.7887 -1.9295 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4514 -150.9283 -150.9447 5.8166 1.4093 -9.5652

JOB |

Energies

Energy Value Units
SCF Done: -6031.70791262 Eh
Zero-point correction 0.291410 Eh
Thermal correction to Energy 0.312990 Eh
Thermal correction to Enthalpy 0.313934 Eh
Thermal correction to Gibbs Free Energy 0.235788 Eh
Sum of electronic and zero-point Energies -6031.416503 Eh
Sum of electronic and thermal Energies -6031.394922 Eh
Sum of electronic and thermal Enthalpies -6031.393978 Eh
Sum of electronic and thermal Free Energies -6031.472125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 2.7887 -1.9295 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4514 -150.9283 -150.9447 5.8166 1.4093 -9.5652

JOB |

Energies

Energy Value Units
SCF Done: -6031.70791262 Eh

Energy Value Units
HF -6031.7079126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 2.7887 -1.9295 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4514 -150.9283 -150.9447 5.8166 1.4093 -9.5652

JOB |

Energies

Energy Value Units
SCF Done: -6031.70791262 Eh

Energy Value Units
HF -6031.7079126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 2.7887 -1.9295 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4514 -150.9283 -150.9447 5.8166 1.4093 -9.5652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6031.77478776 Eh

Energy Value Units
HF -6031.7747878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5368 2.7188 -1.8593 3.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6045 -150.8906 -150.6793 5.6326 1.3052 -9.5591

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