GENERAL INFO

Title: 000224390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrO2
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: -475.895487741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4408 1.4737 1.4349 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4393 -76.9150 -79.9280 -5.1576 -2.4816 2.5447

JOB |

Energies

Energy Value Units
SCF Done: -475.895590338 Eh
Zero-point correction 0.198845 Eh
Thermal correction to Energy 0.210340 Eh
Thermal correction to Enthalpy 0.211284 Eh
Thermal correction to Gibbs Free Energy 0.159741 Eh
Sum of electronic and zero-point Energies -475.696745 Eh
Sum of electronic and thermal Energies -475.685250 Eh
Sum of electronic and thermal Enthalpies -475.684306 Eh
Sum of electronic and thermal Free Energies -475.735849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7896 0.9158 -1.5056 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8651 -72.8323 -79.8340 4.6293 -0.7219 -3.7697

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