GENERAL INFO

Title: 000270556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Br2O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -906.704916016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0122 -1.5204 1.7039 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0192 -134.9025 -138.8355 16.2556 3.9590 -0.3460

JOB |

Energies

Energy Value Units
SCF Done: -906.704876473 Eh
Zero-point correction 0.268478 Eh
Thermal correction to Energy 0.292156 Eh
Thermal correction to Enthalpy 0.293100 Eh
Thermal correction to Gibbs Free Energy 0.211381 Eh
Sum of electronic and zero-point Energies -906.436398 Eh
Sum of electronic and thermal Energies -906.412721 Eh
Sum of electronic and thermal Enthalpies -906.411776 Eh
Sum of electronic and thermal Free Energies -906.493495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1175 1.1145 1.8251 3.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0933 -139.4577 -134.1974 7.5641 -14.1281 -0.3107

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