GENERAL INFO

Title: 000272004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO
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: -475.647782258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0902 -3.3719 0.0954 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4508 -80.7590 -82.4593 1.2125 -0.6562 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -475.647781767 Eh
Zero-point correction 0.181566 Eh
Thermal correction to Energy 0.192091 Eh
Thermal correction to Enthalpy 0.193035 Eh
Thermal correction to Gibbs Free Energy 0.144999 Eh
Sum of electronic and zero-point Energies -475.466215 Eh
Sum of electronic and thermal Energies -475.455691 Eh
Sum of electronic and thermal Enthalpies -475.454747 Eh
Sum of electronic and thermal Free Energies -475.502783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5156 1.8397 -0.0026 3.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7235 -75.4584 -82.4854 2.4880 0.0043 -0.0036

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