GENERAL INFO

Title: 000228088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrO
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: -437.582499783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4847 0.7936 0.7407 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4284 -71.5510 -76.5650 -4.3938 -2.0605 3.6620

JOB |

Energies

Energy Value Units
SCF Done: -437.582507305 Eh
Zero-point correction 0.175224 Eh
Thermal correction to Energy 0.186645 Eh
Thermal correction to Enthalpy 0.187590 Eh
Thermal correction to Gibbs Free Energy 0.136690 Eh
Sum of electronic and zero-point Energies -437.407283 Eh
Sum of electronic and thermal Energies -437.395862 Eh
Sum of electronic and thermal Enthalpies -437.394918 Eh
Sum of electronic and thermal Free Energies -437.445817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4499 -1.1736 -0.2063 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9741 -70.0922 -77.7425 5.3768 1.2473 2.4152

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