GENERAL INFO

Title: Bromopropylate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352368
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: -6031.70780656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 2.8238 -2.1873 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2922 -147.4770 -155.1154 -5.4363 1.8142 -7.0914

JOB |

Energies

Energy Value Units
SCF Done: -6031.70780656 Eh
Zero-point correction 0.291365 Eh
Thermal correction to Energy 0.312897 Eh
Thermal correction to Enthalpy 0.313841 Eh
Thermal correction to Gibbs Free Energy 0.235568 Eh
Sum of electronic and zero-point Energies -6031.416442 Eh
Sum of electronic and thermal Energies -6031.394910 Eh
Sum of electronic and thermal Enthalpies -6031.393965 Eh
Sum of electronic and thermal Free Energies -6031.472239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 2.8238 -2.1873 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2922 -147.4770 -155.1154 -5.4363 1.8142 -7.0914

JOB |

Energies

Energy Value Units
SCF Done: -6031.70780656 Eh

Energy Value Units
HF -6031.7078066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 2.8238 -2.1873 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2922 -147.4770 -155.1154 -5.4363 1.8142 -7.0914

JOB |

Energies

Energy Value Units
SCF Done: -6031.70780656 Eh

Energy Value Units
HF -6031.7078066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 2.8238 -2.1873 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2922 -147.4770 -155.1154 -5.4363 1.8142 -7.0914

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6031.77491248 Eh

Energy Value Units
HF -6031.7749125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 2.7511 -2.1085 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5040 -147.5484 -154.6593 -5.1926 1.6975 -7.2133

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