GENERAL INFO

Title: 000186514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 O 2
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: -551.956439684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5258 2.8800 -1.6011 3.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1639 -92.4167 -87.7315 2.9003 3.1476 -0.8542

JOB |

Energies

Energy Value Units
SCF Done: -551.956456921 Eh
Zero-point correction 0.206921 Eh
Thermal correction to Energy 0.220884 Eh
Thermal correction to Enthalpy 0.221828 Eh
Thermal correction to Gibbs Free Energy 0.163832 Eh
Sum of electronic and zero-point Energies -551.749536 Eh
Sum of electronic and thermal Energies -551.735573 Eh
Sum of electronic and thermal Enthalpies -551.734629 Eh
Sum of electronic and thermal Free Energies -551.792625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1064 -1.4609 2.9985 3.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9179 -90.6639 -88.2770 -2.4606 -2.6873 0.5065

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