GENERAL INFO

Title: 000275562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11BrO2
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: -474.695840908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5590 -1.9299 1.7248 3.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0463 -79.0785 -76.6465 1.1153 -5.2295 -2.0671

JOB |

Energies

Energy Value Units
SCF Done: -474.695749272 Eh
Zero-point correction 0.176957 Eh
Thermal correction to Energy 0.187234 Eh
Thermal correction to Enthalpy 0.188178 Eh
Thermal correction to Gibbs Free Energy 0.139804 Eh
Sum of electronic and zero-point Energies -474.518792 Eh
Sum of electronic and thermal Energies -474.508515 Eh
Sum of electronic and thermal Enthalpies -474.507571 Eh
Sum of electronic and thermal Free Energies -474.555945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9829 -1.0656 -1.7921 3.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5187 -71.9220 -76.8981 -3.9493 -0.0470 -5.6995

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