GENERAL INFO

Title: 000244763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO2
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: -550.804450490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8422 -1.0503 0.3874 1.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0233 -85.4060 -83.3725 -4.6920 -10.0095 -3.0317

JOB |

Energies

Energy Value Units
SCF Done: -550.804466550 Eh
Zero-point correction 0.184454 Eh
Thermal correction to Energy 0.198087 Eh
Thermal correction to Enthalpy 0.199031 Eh
Thermal correction to Gibbs Free Energy 0.140785 Eh
Sum of electronic and zero-point Energies -550.620012 Eh
Sum of electronic and thermal Energies -550.606379 Eh
Sum of electronic and thermal Enthalpies -550.605435 Eh
Sum of electronic and thermal Free Energies -550.663681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8975 0.1889 1.0589 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2570 -77.6927 -85.4320 -7.1412 6.5091 1.2583

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